Pub Date : 2025-12-09DOI: 10.1016/j.elspec.2025.147577
J.G. Tobin , A. Kutepov
Utilizing the test systems αU, UBe13, US and UTe, the unoccupied 5 f density of states is extracted from their Bremsstrahlung Isochromat Spectroscopy (BIS) based upon a jj picture of angular momentum coupling. Using a simple model and one set of parameters, it is found that it is possible to reconstruct the essence of the BIS results of all four test cases.
{"title":"A relativistic reinterpretation of the Bremsstrahlung isochromat spectroscopy of uranium materials","authors":"J.G. Tobin , A. Kutepov","doi":"10.1016/j.elspec.2025.147577","DOIUrl":"10.1016/j.elspec.2025.147577","url":null,"abstract":"<div><div>Utilizing the test systems αU, UBe<sub>13</sub>, US and UTe, the unoccupied 5 f density of states is extracted from their Bremsstrahlung Isochromat Spectroscopy (BIS) based upon a jj picture of angular momentum coupling. Using a simple model and one set of parameters, it is found that it is possible to reconstruct the essence of the BIS results of all four test cases.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"284 ","pages":"Article 147577"},"PeriodicalIF":1.5,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145711961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-12-01DOI: 10.1016/j.elspec.2025.147578
Jeffrey D. Henderson , Mohammad Sabeti , Xuejie Li , Na Wang , Mehran Behazin , Mark C. Biesinger , James J. Noël , Sridhar Ramamurthy
Electron-induced Auger electron spectroscopy was successfully applied to differentiate copper species, such as metallic Cu, Cu2O, CuO, and Cu(OH)2. To do so, high-quality standard spectra were collected and their key parameters, including peak positions, widths, intensity ratios, and peak shapes, were examined to evaluate their effectiveness in chemical state identification. Average values and standard deviations were reported for each parameter. The results reveal sufficient spectral differences among Cu metal, Cu2O, CuO, and Cu(OH)2 to enable chemical fingerprinting, though no single parameter provided information sufficient for accurate speciation. Instead, a combination of spectral features must be used to enable reliable identification of these species. This approach was successfully applied to identify the chemical states of oxide layers formed on two different copper samples. The results from the Auger analyses were consistent with those from XPS measurements. This methodology was also applied to determine the presence of Cu2O oxide inclusions in cold sprayed copper, and the results were consistent with previously published results from TEM, EELS, and electron diffraction studies. Compared to these techniques, Auger electron spectroscopy requires minimal sample preparation and offers high spatial and surface sensitivity.
{"title":"Applications of auger electron spectroscopy in the chemical state analysis of copper and its oxides","authors":"Jeffrey D. Henderson , Mohammad Sabeti , Xuejie Li , Na Wang , Mehran Behazin , Mark C. Biesinger , James J. Noël , Sridhar Ramamurthy","doi":"10.1016/j.elspec.2025.147578","DOIUrl":"10.1016/j.elspec.2025.147578","url":null,"abstract":"<div><div>Electron-induced Auger electron spectroscopy was successfully applied to differentiate copper species, such as metallic Cu, Cu<sub>2</sub>O, CuO, and Cu(OH)<sub>2</sub>. To do so, high-quality standard spectra were collected and their key parameters, including peak positions, widths, intensity ratios, and peak shapes, were examined to evaluate their effectiveness in chemical state identification. Average values and standard deviations were reported for each parameter. The results reveal sufficient spectral differences among Cu metal, Cu<sub>2</sub>O, CuO, and Cu(OH)<sub>2</sub> to enable chemical fingerprinting, though no single parameter provided information sufficient for accurate speciation. Instead, a combination of spectral features must be used to enable reliable identification of these species. This approach was successfully applied to identify the chemical states of oxide layers formed on two different copper samples. The results from the Auger analyses were consistent with those from XPS measurements. This methodology was also applied to determine the presence of Cu<sub>2</sub>O oxide inclusions in cold sprayed copper, and the results were consistent with previously published results from TEM, EELS, and electron diffraction studies. Compared to these techniques, Auger electron spectroscopy requires minimal sample preparation and offers high spatial and surface sensitivity.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"283 ","pages":"Article 147578"},"PeriodicalIF":1.5,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145620425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-13DOI: 10.1016/j.elspec.2025.147576
Jian-Hui Zhu, Jin-Feng Chen, Lin-Fan Zhu
Generalized oscillator strengths of the valence-shell excitations of CHBr have been determined by fast electron scattering with an incident electron energy of 1500 eV and an energy resolution of 90 meV. The momentum transfer dependence behaviors of the generalized oscillator strengths have been used to elucidate the transition characteristics. The corresponding optical oscillator strengths have been derived by extrapolating the measured generalized oscillator strengths to the limit of zero squared momentum transfer, which give an independent cross-check to the previous experimental results. Furthermore, the integral cross sections of the valence-shell excitations of CHBr have been obtained from the excitation thresholds to 5000 eV by the BE-scaling method. The oscillator strengths and cross sections reported in this work supplement the fundamental molecular database of CHBr.
{"title":"Oscillator strengths and cross sections of the valence-shell excitations of CH3Br studied by fast electron impact","authors":"Jian-Hui Zhu, Jin-Feng Chen, Lin-Fan Zhu","doi":"10.1016/j.elspec.2025.147576","DOIUrl":"10.1016/j.elspec.2025.147576","url":null,"abstract":"<div><div>Generalized oscillator strengths of the valence-shell excitations of CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Br have been determined by fast electron scattering with an incident electron energy of 1500 eV and an energy resolution of 90 meV. The momentum transfer dependence behaviors of the generalized oscillator strengths have been used to elucidate the transition characteristics. The corresponding optical oscillator strengths have been derived by extrapolating the measured generalized oscillator strengths to the limit of zero squared momentum transfer, which give an independent cross-check to the previous experimental results. Furthermore, the integral cross sections of the valence-shell excitations of CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Br have been obtained from the excitation thresholds to 5000 eV by the BE-scaling method. The oscillator strengths and cross sections reported in this work supplement the fundamental molecular database of CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Br.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"283 ","pages":"Article 147576"},"PeriodicalIF":1.5,"publicationDate":"2025-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-31DOI: 10.1016/j.elspec.2025.147575
Pinaka Pani Tummala , Valeri Afanas’ev , Gabriele Ferrini , Mario Alia , Andrea Serafini , Paolo Targa , Davide Codegoni , Christian Martella , Alessandro Molle , Alessio Lamperti
Unlike other two-dimensional (2D) transition metal dichalcogenides, molybdenum ditelluride (MoTe2) displays a stable biphasic character in artificially synthesizable 2H and 1T’ state. While these phases are inherently distinguished in their electronic band character (semiconducting and metallic, respectively), it is not clear how they electronically interface with technology relevant substrate where to engineer an electronic device layout. In this study, we experimentally determine the electron band alignment at interfaces between SiO2 and 1T'/2H of MoTe2 few-layers ultrathin films grown by chemical vapor deposition. We use internal photoemission spectroscopy to determine the energy barrier height between the 1T’/2H-MoTe2 Fermi level and the oxide conduction band (CB) bottom. This observation indicates the band gap opening in 2H-MoTe2 and provides an estimate of the barrier height for holes at the polytypic 1T’/2H-MoTe2 interface. In particular, by comparing the Fermi level energy in single-phase 1 T'-MoTe2 with the VB energy in 2H-MoTe2, we reveal a ≈ 0.4 eV difference, suggesting that the low Schottky barrier observed at the 1T'/2H interface results from Fermi level pinning, which is independent of interface defects and unaffected by the VdW gap. Our findings can be exploited for optimizing charge transport and device performance, facilitating the development of next-generation electronic and optoelectronic devices that harness the unique properties of both phases in MoTe2.
{"title":"Experimental electron band alignment of 1T’and 2H MoTe2/SiO2 interface using internal photoemission spectroscopy","authors":"Pinaka Pani Tummala , Valeri Afanas’ev , Gabriele Ferrini , Mario Alia , Andrea Serafini , Paolo Targa , Davide Codegoni , Christian Martella , Alessandro Molle , Alessio Lamperti","doi":"10.1016/j.elspec.2025.147575","DOIUrl":"10.1016/j.elspec.2025.147575","url":null,"abstract":"<div><div>Unlike other two-dimensional (2D) transition metal dichalcogenides, molybdenum ditelluride (MoTe<sub>2</sub>) displays a stable biphasic character in artificially synthesizable 2H and 1T’ state. While these phases are inherently distinguished in their electronic band character (semiconducting and metallic, respectively), it is not clear how they electronically interface with technology relevant substrate where to engineer an electronic device layout. In this study, we experimentally determine the electron band alignment at interfaces between SiO<sub>2</sub> and 1T'/2H of MoTe<sub>2</sub> few-layers ultrathin films grown by chemical vapor deposition. We use internal photoemission spectroscopy to determine the energy barrier height between the 1T’/2H-MoTe<sub>2</sub> Fermi level and the oxide conduction band (CB) bottom. This observation indicates the band gap opening in 2H-MoTe<sub>2</sub> and provides an estimate of the barrier height for holes at the polytypic 1T’/2H-MoTe<sub>2</sub> interface. In particular, by comparing the Fermi level energy in single-phase 1 T'-MoTe<sub>2</sub> with the VB energy in 2H-MoTe<sub>2</sub>, we reveal a ≈ 0.4 eV difference, suggesting that the low Schottky barrier observed at the 1T'/2H interface results from Fermi level pinning, which is independent of interface defects and unaffected by the VdW gap. Our findings can be exploited for optimizing charge transport and device performance, facilitating the development of next-generation electronic and optoelectronic devices that harness the unique properties of both phases in MoTe<sub>2</sub>.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"283 ","pages":"Article 147575"},"PeriodicalIF":1.5,"publicationDate":"2025-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145474482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-30DOI: 10.1016/j.elspec.2025.147574
G.A. Alna'washi , O. Abu-Haija , S.M. Hamasha
We report in this paper complete data sets of ionization limits, resonance positions, transition rates, and oscillator strengths yields for electric dipole (E1) transitions from the ground state 2s2 2p6 (1S0) to excited configurations - mainly 1s2 2s 2p6 (2S1/2) np (1P1), 1s 2s2 2p6 (2S1/2) np (1P1), and 2s2 2p5 (2P3/2, 1/2) ns and nd- for Ne-like (P5+, S6+ and Cl7+) ions. The present data have been computed by employing relativistic configuration interaction (RCI) method implemented in the Flexible Atomic Code (FAC). A new comprehensive dataset on K-shell excitations (1s 2s2 2p6 (2S1/2) np) in P5+, S6+ and Cl7+ ions are presented. Some calculated atomic data for the assigned neon ions reported in this paper are compared against available literature data and the NIST database. Overall, a good agreement is observed. These data are vital for understanding atomic spectra and ionization dynamics, enabling accurate modeling X-ray photoabsorption in astrophysical plasmas and increasing spectral diagnostics in high-resolution observations.
{"title":"Photoabsorption and resonance structure in Ne-like P5+, S6+ and Cl7+ ions: A relativistic configuration interaction approach","authors":"G.A. Alna'washi , O. Abu-Haija , S.M. Hamasha","doi":"10.1016/j.elspec.2025.147574","DOIUrl":"10.1016/j.elspec.2025.147574","url":null,"abstract":"<div><div>We report in this paper complete data sets of ionization limits, resonance positions, transition rates, and oscillator strengths yields for electric dipole (E1) transitions from the ground state 2s<sup>2</sup> 2p<sup>6</sup> (<sup>1</sup>S<sub>0</sub>) to excited configurations - mainly 1s<sup>2</sup> 2s 2p<sup>6</sup> (<sup>2</sup>S<sub>1/2</sub>) np (<sup>1</sup>P<sub>1</sub>), 1s 2s<sup>2</sup> 2p<sup>6</sup> (<sup>2</sup>S<sub>1/2</sub>) np (<sup>1</sup>P<sub>1</sub>), and 2s<sup>2</sup> 2p<sup>5</sup> (<sup>2</sup>P<sub>3/2, 1/2</sub>) ns and nd- for Ne-like (P<sup>5+</sup>, S<sup>6+</sup> and Cl<sup>7+</sup>) ions. The present data have been computed by employing relativistic configuration interaction (RCI) method implemented in the Flexible Atomic Code (FAC). A new comprehensive dataset on K-shell excitations (1s 2s<sup>2</sup> 2p<sup>6</sup> (<sup>2</sup>S<sub>1/2</sub>) np) in P<sup>5+</sup>, S<sup>6+</sup> and Cl<sup>7+</sup> ions are presented. Some calculated atomic data for the assigned neon ions reported in this paper are compared against available literature data and the NIST database. Overall, a good agreement is observed. These data are vital for understanding atomic spectra and ionization dynamics, enabling accurate modeling X-ray photoabsorption in astrophysical plasmas and increasing spectral diagnostics in high-resolution observations.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"283 ","pages":"Article 147574"},"PeriodicalIF":1.5,"publicationDate":"2025-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145474483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-26DOI: 10.1016/j.elspec.2025.147571
Meenu Pandey, Bobby Antony
In this work, we have computed electron impact scattering cross sections for the organometallic complexes and that are used as precursors in the Focused Electron Beam Induced Deposition (FEBID) technique. We have used a Spherical Complex Optical Potential (SCOP) formalism to calculate the total, integral elastic, inelastic, and momentum transfer cross sections and employed Complex Scattering Potential-ionization contribution (CSP-ic) formalism to calculate the ionization cross section for molecular targets. Calculations are performed above the ionization potential of targets in the energy range 12 – 5000 eV. We compare our results with the available data in the literature for , and due to the scarcity of available data for comparison and evaluation of our results, we use the reported values for in our previous work as a qualitative reference. These findings provide critical cross section data for modeling the deposition of metal carbonyl precursors in the FEBID technique.
{"title":"Theoretical investigation of electron impact scattering cross sections of metal carbonyl precursors for FEBID applications","authors":"Meenu Pandey, Bobby Antony","doi":"10.1016/j.elspec.2025.147571","DOIUrl":"10.1016/j.elspec.2025.147571","url":null,"abstract":"<div><div>In this work, we have computed electron impact scattering cross sections for the organometallic complexes <span><math><msub><mrow><mi>Ni(CO)</mi></mrow><mrow><mn>4</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>Fe(CO)</mi></mrow><mrow><mn>5</mn></mrow></msub></math></span> that are used as precursors in the Focused Electron Beam Induced Deposition (FEBID) technique. We have used a Spherical Complex Optical Potential (SCOP) formalism to calculate the total, integral elastic, inelastic, and momentum transfer cross sections and employed Complex Scattering Potential-ionization contribution (CSP-ic) formalism to calculate the ionization cross section for molecular targets. Calculations are performed above the ionization potential of targets in the energy range 12 – 5000 eV. We compare our results with the available data in the literature for <span><math><msub><mrow><mi>Ni(CO)</mi></mrow><mrow><mn>4</mn></mrow></msub></math></span>, and due to the scarcity of available data for comparison and evaluation of our results, we use the reported values for <span><math><msub><mrow><mi>W(CO)</mi></mrow><mrow><mn>6</mn></mrow></msub></math></span> in our previous work as a qualitative reference. These findings provide critical cross section data for modeling the deposition of metal carbonyl precursors in the FEBID technique.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"283 ","pages":"Article 147571"},"PeriodicalIF":1.5,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145134757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-23DOI: 10.1016/j.elspec.2025.147573
T. Tang , K. Goto
Surface partial intensities have been extracted from reflection electron energy loss spectroscopy spectra based on extended Landau formula with different models of differential surface exciting probability. The obtained results for Al and Si at electron energies of 100–1000 eV show that the partial intensity distribution does not follow Poisson expression: the first and second surface partial intensities play dominant role in surface excitation and the higher surface partial intensities are negligible. Analysis indicates that the multiple inelastic scattering containing single surface excitation and multiple bulk excitations have important contribution to REELS spectra. The dependence of the surface partial intensities on the incident energy and emission angle is also investigated.
{"title":"Calculation of surface partial intensity distribution with REELS spectra","authors":"T. Tang , K. Goto","doi":"10.1016/j.elspec.2025.147573","DOIUrl":"10.1016/j.elspec.2025.147573","url":null,"abstract":"<div><div>Surface partial intensities have been extracted from reflection electron energy loss spectroscopy spectra based on extended Landau formula with different models of differential surface exciting probability. The obtained results for Al and Si at electron energies of 100–1000 eV show that the partial intensity distribution does not follow Poisson expression: the first and second surface partial intensities play dominant role in surface excitation and the higher surface partial intensities are negligible. Analysis indicates that the multiple inelastic scattering containing single surface excitation and multiple bulk excitations have important contribution to REELS spectra. The dependence of the surface partial intensities on the incident energy and emission angle is also investigated.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"283 ","pages":"Article 147573"},"PeriodicalIF":1.5,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145157139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-09-23DOI: 10.1016/j.elspec.2025.147572
Neha, Rakesh Choubisa
<div><div>Twisted electron-impact single ionization ((e,2e) process) of water molecule is theoretically studied in the presence of an external laser field. Calculations have been performed in the framework of the first Born approximation in coplanar asymmetric geometry. The wave functions for the fast (incident/scattered) electron and the ejected electron are described by the Volkov and Coulomb–Volkov wave functions respectively which take into account the interaction of the laser field with incident/scattered and ejected electrons respectively. We calculate the triple differential cross section (TDCS) corresponding to the laser-assisted (e,2e) process for different orientations of the linearly polarized laser field. We describe the molecular state of H<sub>2</sub>O by the linear combination of atomic orbitals (self-consistent field LCAO method). The angular profile of the TDCS for plane wave electrons is strongly modified by the laser field compared to that of without laser field. However, for the twisted electrons with laser field the angular distribution is slightly changed from those of without laser field. We study the angular distribution of TDCS for laser field polarization parallel to the incident momentum (<span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><msub><mrow><mi>k</mi></mrow><mrow><mi>i</mi></mrow></msub></math></span>), parallel to momentum transfer (<span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><mi>Δ</mi></math></span>) and perpendicular to the momentum transfer (<span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>⊥</mo></math></span> <span><math><mi>Δ</mi></math></span>) and we observe that the <span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><mi>Δ</mi></math></span> has the highest magnitude of TDCS. For the orientations <span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><msub><mrow><mi>k</mi></mrow><mrow><mi>i</mi></mrow></msub></math></span> and <span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>⊥</mo></math></span> <span><math><mi>Δ</mi></math></span>, the laser-assisted plane wave studies shows oscillatory nature of TDCS but for the orientation <span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><mi>Δ</mi></math></span> we observe only recoil peak for <span><math><mrow><mi>p</mi><mo>−</mo><mi>l</mi><mi>i</mi><mi>k</mi><mi>e</mi></mrow></math></span> character orbitals and dual peak, a recoil and binary peaks for the <span><math><mrow><mi>s</mi><mo>−</mo><mi>l</mi><mi>i</mi><mi>k</mi><mi>e</mi></mrow></m
{"title":"Triple differential cross-section for Laser-assisted (e,2e) process on H2O molecule by Plane and Twisted electrons Impact","authors":"Neha, Rakesh Choubisa","doi":"10.1016/j.elspec.2025.147572","DOIUrl":"10.1016/j.elspec.2025.147572","url":null,"abstract":"<div><div>Twisted electron-impact single ionization ((e,2e) process) of water molecule is theoretically studied in the presence of an external laser field. Calculations have been performed in the framework of the first Born approximation in coplanar asymmetric geometry. The wave functions for the fast (incident/scattered) electron and the ejected electron are described by the Volkov and Coulomb–Volkov wave functions respectively which take into account the interaction of the laser field with incident/scattered and ejected electrons respectively. We calculate the triple differential cross section (TDCS) corresponding to the laser-assisted (e,2e) process for different orientations of the linearly polarized laser field. We describe the molecular state of H<sub>2</sub>O by the linear combination of atomic orbitals (self-consistent field LCAO method). The angular profile of the TDCS for plane wave electrons is strongly modified by the laser field compared to that of without laser field. However, for the twisted electrons with laser field the angular distribution is slightly changed from those of without laser field. We study the angular distribution of TDCS for laser field polarization parallel to the incident momentum (<span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><msub><mrow><mi>k</mi></mrow><mrow><mi>i</mi></mrow></msub></math></span>), parallel to momentum transfer (<span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><mi>Δ</mi></math></span>) and perpendicular to the momentum transfer (<span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>⊥</mo></math></span> <span><math><mi>Δ</mi></math></span>) and we observe that the <span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><mi>Δ</mi></math></span> has the highest magnitude of TDCS. For the orientations <span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><msub><mrow><mi>k</mi></mrow><mrow><mi>i</mi></mrow></msub></math></span> and <span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>⊥</mo></math></span> <span><math><mi>Δ</mi></math></span>, the laser-assisted plane wave studies shows oscillatory nature of TDCS but for the orientation <span><math><msub><mrow><mi>ɛ</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> <span><math><mo>∥</mo></math></span> <span><math><mi>Δ</mi></math></span> we observe only recoil peak for <span><math><mrow><mi>p</mi><mo>−</mo><mi>l</mi><mi>i</mi><mi>k</mi><mi>e</mi></mrow></math></span> character orbitals and dual peak, a recoil and binary peaks for the <span><math><mrow><mi>s</mi><mo>−</mo><mi>l</mi><mi>i</mi><mi>k</mi><mi>e</mi></mrow></m","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"283 ","pages":"Article 147572"},"PeriodicalIF":1.5,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145157141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The atomic and electronic structure of carbonate-containing calcium and lead apatites were studied by experimental and computational methods. It was found, that under all types of doping of stoichiometric calcium (lead) apatite matrix with carbonate ions, a increase in electron density on calcium and phosphorus atoms observed suggests a rise in the ionic character within the overall chemical bonding balance. The density of states analysis shows that the isostructural doping of calcium and lead apatite matrix by carbonate ions does not violate the general trends in the formation of the valence band. The structure of the occupied part of the valence band of the studied compounds, as in the case of stoichiometric samples, has a pronounced band character with different width of individual subbands. In both Ca- and Pb- apatites, A-type substitution causes the unit cell to expand, mostly along a, b axis due to necessity of fitting the larger CO3- into the central channel, which also causes C–O bond lengths contraction.
{"title":"Electronic structure of carbonate-containing lead and calcium apatites","authors":"I.V. Sukhenko , V.L. Karbivskyy , N.A. Kurgan , S.A. Nedilko , O.V. Ivanov , L.P. Kliuienko","doi":"10.1016/j.elspec.2025.147563","DOIUrl":"10.1016/j.elspec.2025.147563","url":null,"abstract":"<div><div>The atomic and electronic structure of carbonate-containing calcium and lead apatites were studied by experimental and computational methods. It was found, that under all types of doping of stoichiometric calcium (lead) apatite matrix with carbonate ions, a increase in electron density on calcium and phosphorus atoms observed suggests a rise in the ionic character within the overall chemical bonding balance. The density of states analysis shows that the isostructural doping of calcium and lead apatite matrix by carbonate ions does not violate the general trends in the formation of the valence band. The structure of the occupied part of the valence band of the studied compounds, as in the case of stoichiometric samples, has a pronounced band character with different width of individual subbands. In both Ca- and Pb- apatites, A-type substitution causes the unit cell to expand, mostly along <em>a</em>, <em>b</em> axis due to necessity of fitting the larger CO<sup>3-</sup> into the central channel, which also causes C–O bond lengths contraction.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"282 ","pages":"Article 147563"},"PeriodicalIF":1.5,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-18DOI: 10.1016/j.elspec.2025.147561
M.F. Gharaibeh , K. Tőkési
We present theoretical studies of dielectronic recombination for the ground state three-electron system of Lithium-like Ni25+(1s2 2s1/2). The Flexible Atomic Code, using the jj coupling scheme, was employed in our calculations. We calculated the energies of the resonances and their resonance strengths during the excitation from the 2 s to the 2p state, with incident electron capture occurring in shells between n = 13 and n = 19. We found excellent agreement between our results and the experimental data regarding the energy positions of the resonances. Additionally, we observed agreement in the general trend for the resonance strengths; however, this agreement is less pronounced than that for the energy positions, particularly for the 2p3/2 state at some resonances.
{"title":"Calculation of dielectronic recombination of lithium-like Ni25 +","authors":"M.F. Gharaibeh , K. Tőkési","doi":"10.1016/j.elspec.2025.147561","DOIUrl":"10.1016/j.elspec.2025.147561","url":null,"abstract":"<div><div>We present theoretical studies of dielectronic recombination for the ground state three-electron system of Lithium-like Ni<sup>25+</sup>(1<em>s</em><sup>2</sup> 2<em>s</em><sub>1/2</sub>). The Flexible Atomic Code, using the <em>jj</em> coupling scheme, was employed in our calculations. We calculated the energies of the resonances and their resonance strengths during the excitation from the <em>2 s</em> to the <em>2p</em> state, with incident electron capture occurring in shells between n = 13 and n = 19. We found excellent agreement between our results and the experimental data regarding the energy positions of the resonances. Additionally, we observed agreement in the general trend for the resonance strengths; however, this agreement is less pronounced than that for the energy positions, particularly for the 2p<sub>3/2</sub> state at some resonances.</div></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"282 ","pages":"Article 147561"},"PeriodicalIF":1.5,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144889239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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