Solid State Communications最新文献

英文中文

Comparative analysis of band gap using different approximations, structural, mechanical and optical behaviour analysis of lead free double halide perovskites Cs2AgBiBr6 using DFT approach

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-01-03 DOI: 10.1016/j.ssc.2024.115825

M. Zafar , M. Muddassir , Arslan Ali , M. Shakil , Islam H. El Azab

Lead-free double perovskite have drawn considerable attention of researchers for optoelectronic and photovoltaic applications due to their better stability and non-toxicity. In this study,

{C s}_{2} {A g B i B r}_{6}

double perovskite has been investigated using density functional theory (DFT) approach. Although the physical parameters of this material have been analyzed by many researchers previously but their results particularly band gap showing diverse nature. Therefore, primary purpose of this work is to calculate and compare physical parameters through different approximations along with relevant exchange correlational functional. Structural and electronic parameters are determined by employing different approximations after finding the stable geometry. The calculated lattice parameters, formation energy, energy band gap and density of states are compared with literature and calculated parameters using different approximations. The calculated band gap for

{C s}_{2} {A g B i B r}_{6}

through GGA-PBE (without SOC), HSE03 and TB-mBJ are 1.998 eV, 1.992 eV and 2.227 eV respectively, which are very close to the experimental results. For further understanding about the mechanical and optical behaviour of the considered compound, optical and mechanical parameters such as dielectric function, absorption, conductivity, reflection, refractive index, shear modulus, Poisson's ratio, bulk and young's modulus respectively etc is studied. This study will provide an insight for the investigation find suitable physical parameters including structural, electronic, optical and mechanical properties using an appropriate approximation method for optoelectronic application.

{"title":"Comparative analysis of band gap using different approximations, structural, mechanical and optical behaviour analysis of lead free double halide perovskites Cs2AgBiBr6 using DFT approach","authors":"M. Zafar , M. Muddassir , Arslan Ali , M. Shakil , Islam H. El Azab","doi":"10.1016/j.ssc.2024.115825","DOIUrl":"10.1016/j.ssc.2024.115825","url":null,"abstract":"<div><div>Lead-free double perovskite have drawn considerable attention of researchers for optoelectronic and photovoltaic applications due to their better stability and non-toxicity. In this study, <span><math><mrow><msub><mrow><mi>C</mi><mi>s</mi></mrow><mn>2</mn></msub><msub><mrow><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><mi>B</mi><mi>r</mi></mrow><mn>6</mn></msub></mrow></math></span> double perovskite has been investigated using density functional theory (DFT) approach. Although the physical parameters of this material have been analyzed by many researchers previously but their results particularly band gap showing diverse nature. Therefore, primary purpose of this work is to calculate and compare physical parameters through different approximations along with relevant exchange correlational functional. Structural and electronic parameters are determined by employing different approximations after finding the stable geometry. The calculated lattice parameters, formation energy, energy band gap and density of states are compared with literature and calculated parameters using different approximations. The calculated band gap for <span><math><mrow><msub><mrow><mi>C</mi><mi>s</mi></mrow><mn>2</mn></msub><msub><mrow><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><mi>B</mi><mi>r</mi></mrow><mn>6</mn></msub></mrow></math></span> through GGA-PBE (without SOC), HSE03 and TB-mBJ are 1.998 eV, 1.992 eV and 2.227 eV respectively, which are very close to the experimental results. For further understanding about the mechanical and optical behaviour of the considered compound, optical and mechanical parameters such as dielectric function, absorption, conductivity, reflection, refractive index, shear modulus, Poisson's ratio, bulk and young's modulus respectively etc is studied. This study will provide an insight for the investigation find suitable physical parameters including structural, electronic, optical and mechanical properties using an appropriate approximation method for optoelectronic application.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115825"},"PeriodicalIF":2.1,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129037","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}

引用次数: 0

Band gap engineering and magnetic behavior in Cd doped BaTiO3 with and without Ba-vacancy based on first-principles

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-01-03 DOI: 10.1016/j.ssc.2025.115827

Weibo Hu , Yueqin Wang , Ren Chen , Huan Cao , Yin Liu

The effects of different Cd doping concentrations on the electronic structures and magnetic properties of BaTiO₃ with and without Ba vacancy (V_Ba) have been studied by using the spin-polarized first-principles calculations. The calculated results show that cubic BaTiO₃, Ba_0.875Cd_0.125TiO₃ and Ba_0.75Cd_0.25TiO₃ without V_Ba are 1.743, 1.781, and 1.818 eV, respectively, demonstrating that the band gaps gradually increase with the increase of the Cd doping concentration. This anti-doping behavior is desired for band gap modulation and resistance switching. The Ba_1-xCd_xTiO₃ (x = 0, 0.125, 0.25) with V_Ba generate novel acquired ferromagnetism due to the transition of structural phase and contraction of lattice. The total magnetic moments of Ba_1-xCd_xTiO₃ (x = 0, 0.125, 0.25) with V_Ba are 2.05 μ_B, 1.99 μ_B, and 1.96 μ_B, respectively, which decreases with the increasing of Cd doping concentration. The decrease in total magnetic moment (magnetic moment quenching) originates from the small changes in magnetic moments of O and Ti atoms, which attributes to the weakened p-d hybridization between O and Ti atoms. The Ba_1-xCd_xTiO₃ material can be used in the fields such as magnetic storage materials and spintronics, which is of great significance for the development of new electronic devices.

{"title":"Band gap engineering and magnetic behavior in Cd doped BaTiO3 with and without Ba-vacancy based on first-principles","authors":"Weibo Hu , Yueqin Wang , Ren Chen , Huan Cao , Yin Liu","doi":"10.1016/j.ssc.2025.115827","DOIUrl":"10.1016/j.ssc.2025.115827","url":null,"abstract":"<div><div>The effects of different Cd doping concentrations on the electronic structures and magnetic properties of BaTiO<sub>3</sub> with and without Ba vacancy (<em>V</em><sub><em>Ba</em></sub>) have been studied by using the spin-polarized first-principles calculations. The calculated results show that cubic BaTiO<sub>3</sub>, Ba<sub>0.875</sub>Cd<sub>0.125</sub>TiO<sub>3</sub> and Ba<sub>0.75</sub>Cd<sub>0.25</sub>TiO<sub>3</sub> without <em>V</em><sub><em>Ba</em></sub> are 1.743, 1.781, and 1.818 eV, respectively, demonstrating that the band gaps gradually increase with the increase of the Cd doping concentration. This anti-doping behavior is desired for band gap modulation and resistance switching. The Ba<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>TiO<sub>3</sub> (<em>x</em> = 0, 0.125, 0.25) with <em>V</em><sub><em>Ba</em></sub> generate novel acquired ferromagnetism due to the transition of structural phase and contraction of lattice. The total magnetic moments of Ba<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>TiO<sub>3</sub> (<em>x</em> = 0, 0.125, 0.25) with <em>V</em><sub><em>Ba</em></sub> are 2.05 μ<sub>B</sub>, 1.99 μ<sub>B</sub>, and 1.96 μ<sub>B</sub>, respectively, which decreases with the increasing of Cd doping concentration. The decrease in total magnetic moment (magnetic moment quenching) originates from the small changes in magnetic moments of O and Ti atoms, which attributes to the weakened <em>p</em>-<em>d</em> hybridization between O and Ti atoms. The Ba<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>TiO<sub>3</sub> material can be used in the fields such as magnetic storage materials and spintronics, which is of great significance for the development of new electronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115827"},"PeriodicalIF":2.1,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128648","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}

引用次数: 0

Revisiting melting curve of indium metal at high pressure

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2025-01-02 DOI: 10.1016/j.ssc.2024.115822

Nguyen Trong Tam , Le Thu Lam , Nguyen Thi Hong , Ho Khac Hieu

The pressure effects on the melting curve of indium are revisited based on the Force-Heat Equivalence Energy Density Principle approach up to 15 GPa. Our findings indicate a strong dependence of the melting temperature of indium metal on pressure. Our melting curve is in good agreement with recent two-phase picosecond acoustics measurements in combination with resistively heated diamond anvil cells up to pressure 15 GPa. In particular, we derive the initial melting slope of indium as

d T_{m} / d P \approx 51.31

K/GPa. And our melting curve of indium can be well-fitted by the Simon–Glatzel relation as

T_{m} = 429.7485 {(P / 4.4005 + 1)}^{1 / 1.8653}

引用次数: 0

Electromagnetic wave absorption composites C/Fe/CoFe by one-step method

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-31 DOI: 10.1016/j.ssc.2024.115815

Linyue Wu, Ye Jin, Fancheng Meng, Liangliang Cao, Chunyan Zhang

Many efforts have been made to create electromagnetic absorption materials to reduce electromagnetic pollution as the number of electronic items increases. In this paper, C/Fe/CoFe composites are synthesized by a one-step synthesis process. The electromagnetic absorption in different frequency bands by modulating the microstructure and the electromagnetic parameters is realized via altering the raw material ratios. With a maximum effective absorption bandwidth of 6.72 GHz (7.52–14.24 GHz) at a thickness of 2.42 mm and a minimum RL of −52.51 dB at a thickness of 2.92 mm at 7.60 GHz, C-5 exhibits exceptional impedance-matching properties. C/Fe/CoFe composites provide an idea for the development of electromagnetic wave absorption.

引用次数: 0

Study on the structural, dielectric and thermal degradation of poly (methyl methacrylate)-ZnO nanocomposites

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-30 DOI: 10.1016/j.ssc.2024.115823

Vikas Lahariya , Tamanna Sharma , Shilpa Behl

The aim of the work is to demonstrate the effect of ZnO nanoparticles on the thermal stability and dielectric performance of a PMMA matrix. PMMA-ZnO nanocomposite films were prepared by varying the concentration of ZnO ranging from 1 to 9 wt %. The XRD spectrum reveals the coexistence of hexagonal-phase ZnO and the amorphous PMMA. Optical energy band gap of 3.89–3.93 eV for PMMA-ZnO nanocomposite films is found due to the involvement of ZnO excitonic state transition. Thermogravimetry Technique Analysis (TGA) along with Differential Scanning Calorimetry (DSC) is employed to assess the thermal response of all nanocomposites up to 600 °C. The TG study demonstrates improved thermal stability of PMMA-ZnO films compared to pure PMMA film. In PMMA -ZnO nanocomposite films, all the three-stage degradation have been improved even at high temperature reaching up to 590 °C. Further, kinetic thermodynamic parameters are calculated and interpreted to show significance of ZnO nanofillers in PMMA matrix. High dielectric constant and low dielectric loss for 7 wt% ZnO in PMMA matrix have been found and mechanism of dielectric polarization is elucidated through Cole-Cole plots.

{"title":"Study on the structural, dielectric and thermal degradation of poly (methyl methacrylate)-ZnO nanocomposites","authors":"Vikas Lahariya , Tamanna Sharma , Shilpa Behl","doi":"10.1016/j.ssc.2024.115823","DOIUrl":"10.1016/j.ssc.2024.115823","url":null,"abstract":"<div><div>The aim of the work is to demonstrate the effect of ZnO nanoparticles on the thermal stability and dielectric performance of a PMMA matrix. PMMA-ZnO nanocomposite films were prepared by varying the concentration of ZnO ranging from 1 to 9 wt %. The XRD spectrum reveals the coexistence of hexagonal-phase ZnO and the amorphous PMMA. Optical energy band gap of 3.89–3.93 eV for PMMA-ZnO nanocomposite films is found due to the involvement of ZnO excitonic state transition. Thermogravimetry Technique Analysis (TGA) along with Differential Scanning Calorimetry (DSC) is employed to assess the thermal response of all nanocomposites up to 600 °C. The TG study demonstrates improved thermal stability of PMMA-ZnO films compared to pure PMMA film. In PMMA -ZnO nanocomposite films, all the three-stage degradation have been improved even at high temperature reaching up to 590 °C. Further, kinetic thermodynamic parameters are calculated and interpreted to show significance of ZnO nanofillers in PMMA matrix. High dielectric constant and low dielectric loss for 7 wt% ZnO in PMMA matrix have been found and mechanism of dielectric polarization is elucidated through Cole-Cole plots.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115823"},"PeriodicalIF":2.1,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129036","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}

引用次数: 0

Defective behavior, electronic and optical properties of Sc and Y doped Pnma MgGeN2

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-28 DOI: 10.1016/j.ssc.2024.115814

Xiangrong Chang , Yongquan Jiang , Chunfeng Hu , Qingguo Feng

In this work the defective behavior and the electronic & optical properties were investigated for Scandium (Sc) and Yttrium (Y) doped Pnma phase of MgGeN

_{2}

using density function theory (DFT) calculations. First, the occupation of dopants was studied with the formation energy of single defect and binding energy between defects, where single Sc or Y dopant would like to occupy the Mg site, while the second Sc dopant will occupy the interlayer Ge site and the second Y dopant prefers occupy the intralayer Ge site. When Sc and Y are simultaneously doped and close enough, the Sc will occupy the Mg site and Y will occupy the interlayer Ge site. Moreover, the light absorption has been enhanced by doping in visible and near ultraviolet range as well as the high energy region above 20 eV, and decreased between 10 eV and 20 eV. Therefore, the doping with Sc/Y can be used to modulate the properties of Pnma phase MgGeN

_{2}

and hence widen its applications.

{"title":"Defective behavior, electronic and optical properties of Sc and Y doped Pnma MgGeN2","authors":"Xiangrong Chang , Yongquan Jiang , Chunfeng Hu , Qingguo Feng","doi":"10.1016/j.ssc.2024.115814","DOIUrl":"10.1016/j.ssc.2024.115814","url":null,"abstract":"<div><div>In this work the defective behavior and the electronic & optical properties were investigated for Scandium (Sc) and Yttrium (Y) doped <em>Pnma</em> phase of MgGeN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> using density function theory (DFT) calculations. First, the occupation of dopants was studied with the formation energy of single defect and binding energy between defects, where single Sc or Y dopant would like to occupy the Mg site, while the second Sc dopant will occupy the interlayer Ge site and the second Y dopant prefers occupy the intralayer Ge site. When Sc and Y are simultaneously doped and close enough, the Sc will occupy the Mg site and Y will occupy the interlayer Ge site. Moreover, the light absorption has been enhanced by doping in visible and near ultraviolet range as well as the high energy region above 20 eV, and decreased between 10 eV and 20 eV. Therefore, the doping with Sc/Y can be used to modulate the properties of <em>Pnma</em> phase MgGeN<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and hence widen its applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115814"},"PeriodicalIF":2.1,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129012","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}

引用次数: 0

Achieving negative thermal expansion in α-MoO3 by chemical substitution

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-28 DOI: 10.1016/j.ssc.2024.115820

Xian-Deng Wei, Lei Wang

This work investigates controlling the thermal expansion of α-MoO₃ by varying compositions and concentrations. Individual W or Cr doping can affect the magnitude of thermal expansion of α-MoO₃, with Cr doping at 25 % promoting thermal expansion and W doping at 25 % slightly weakening it. Surprisingly, Fe/Co codoping can lead to different thermal behaviors of α-MoO₃, including positive thermal expansion (PTE), negative thermal expansion (NTE), and zero thermal expansion (ZTE). It is found that Fe/Co codoped α-MoO₃ exhibits ZTE at 12.5 % and NTE at 25 %, respectively. Moreover, we explore the effect of composition on the bulk modulus of α-MoO₃. It is found that Fe/Co codoped α-MoO₃ possesses atypical thermal stiffening upon heating. The electronic properties of α-MoO₃ can be regulated through doping, where Fe/Co codoping can significantly reduce the band gap. This work supplies a productive route for experimental screening and data mining in controlling the thermal expansion and other physical properties of α-MoO₃ by chemical substitution.

{"title":"Achieving negative thermal expansion in α-MoO3 by chemical substitution","authors":"Xian-Deng Wei, Lei Wang","doi":"10.1016/j.ssc.2024.115820","DOIUrl":"10.1016/j.ssc.2024.115820","url":null,"abstract":"<div><div>This work investigates controlling the thermal expansion of α-MoO<sub>3</sub> by varying compositions and concentrations. Individual W or Cr doping can affect the magnitude of thermal expansion of α-MoO<sub>3</sub>, with Cr doping at 25 % promoting thermal expansion and W doping at 25 % slightly weakening it. Surprisingly, Fe/Co codoping can lead to different thermal behaviors of α-MoO<sub>3</sub>, including positive thermal expansion (PTE), negative thermal expansion (NTE), and zero thermal expansion (ZTE). It is found that Fe/Co codoped α-MoO<sub>3</sub> exhibits ZTE at 12.5 % and NTE at 25 %, respectively. Moreover, we explore the effect of composition on the bulk modulus of α-MoO<sub>3</sub>. It is found that Fe/Co codoped α-MoO<sub>3</sub> possesses atypical thermal stiffening upon heating. The electronic properties of α-MoO<sub>3</sub> can be regulated through doping, where Fe/Co codoping can significantly reduce the band gap. This work supplies a productive route for experimental screening and data mining in controlling the thermal expansion and other physical properties of α-MoO<sub>3</sub> by chemical substitution.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115820"},"PeriodicalIF":2.1,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093355","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}

引用次数: 0

Highly textured AlN films deposited by pulsed DC magnetron sputtering with optimized process parameters

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-28 DOI: 10.1016/j.ssc.2024.115821

V.R. Shayapov , A.L. Bogoslovtseva , S. Yu Chepkasov , A.V. Kapishnikov , M.I. Mironova , P.V. Geydt

The work is oriented towards finding the optimal process parameters of growth of polycrystalline AlN films by pulsed DC magnetron sputtering. The nitrogen concentration varied from 10 to 40 %, total flow of Ar/N₂ gas mixture varied from 60 to 120 sccm, substrate temperatures were 100, 200 and 300 °C. X-ray diffraction, atomic force microscopy, high resolution transmission electron microscopy, scanning electron microscopy with energy dispersive X-ray spectroscopy selected area electron diffraction and ellipsometry methods were applied for AlN films characterization. The transition layer at the film-substrate interface was investigated and its polycrystalline structure without preferred crystallite texture was confirmed. Correlations of deposition parameters and films’ texture, mechanical stresses, roughness, elemental and phase composition were found. As a result, optimal deposition parameters were selected to obtain highly textured along c-axis AlN films with reasonable growth rate, low roughness and minimum level of macro- and microstresses.

{"title":"Highly textured AlN films deposited by pulsed DC magnetron sputtering with optimized process parameters","authors":"V.R. Shayapov , A.L. Bogoslovtseva , S. Yu Chepkasov , A.V. Kapishnikov , M.I. Mironova , P.V. Geydt","doi":"10.1016/j.ssc.2024.115821","DOIUrl":"10.1016/j.ssc.2024.115821","url":null,"abstract":"<div><div>The work is oriented towards finding the optimal process parameters of growth of polycrystalline AlN films by pulsed DC magnetron sputtering. The nitrogen concentration varied from 10 to 40 %, total flow of Ar/N<sub>2</sub> gas mixture varied from 60 to 120 sccm, substrate temperatures were 100, 200 and 300 °C. X-ray diffraction, atomic force microscopy, high resolution transmission electron microscopy, scanning electron microscopy with energy dispersive X-ray spectroscopy selected area electron diffraction and ellipsometry methods were applied for AlN films characterization. The transition layer at the film-substrate interface was investigated and its polycrystalline structure without preferred crystallite texture was confirmed. Correlations of deposition parameters and films’ texture, mechanical stresses, roughness, elemental and phase composition were found. As a result, optimal deposition parameters were selected to obtain highly textured along <em>c</em>-axis AlN films with reasonable growth rate, low roughness and minimum level of macro- and microstresses.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115821"},"PeriodicalIF":2.1,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129154","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}

引用次数: 0

Ferromagnetic-like magnetic interactions in Ge1-x-ySixMnyTe multiferroics

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-27 DOI: 10.1016/j.ssc.2024.115812

Sana Zakar , Abdul Khaliq , Mujeeb Ahmad , Vasyl E. Slynko , Lukasz Kilanski

IV-VI materials doping with magnetic impurities presents exciting opportunities for spintronic applications particularly by incorporating the memory component in the semiconducting matrix. The proposed work investigates carrier mediated magnetic interactions in GeTe lattice alloyed with Mn ions. We present Ge_1-x-ySi_xMn_yTe bulk crystals having a chemical composition of Si, x = 0.057, 0.053 and Mn, y = 0.035, 0.041 to explore the dominant magnetic interactions in these crystals. The results show that magnetic phase transition temperature for both crystals is closer to 170 K, with the Curie-Weiss temperature (

θ

) calculated as 171 K for y = 0.035 and 172.8 K for y = 0.041, indicating ferromagnetic-like interactions amongst Mn ions. An increase in Mn content from y = 0.035 to 0.041, the maxima of susceptibility cusp amplify about an order of magnitude. Modified Curie-Weiss law fits on susceptibility inverse finds ferromagnetic-like interaction in the alloys. Additionally, high field magnetization data was used for calculating the number of active magnetic ions in semiconductor matrix.

{"title":"Ferromagnetic-like magnetic interactions in Ge1-x-ySixMnyTe multiferroics","authors":"Sana Zakar , Abdul Khaliq , Mujeeb Ahmad , Vasyl E. Slynko , Lukasz Kilanski","doi":"10.1016/j.ssc.2024.115812","DOIUrl":"10.1016/j.ssc.2024.115812","url":null,"abstract":"<div><div>IV-VI materials doping with magnetic impurities presents exciting opportunities for spintronic applications particularly by incorporating the memory component in the semiconducting matrix. The proposed work investigates carrier mediated magnetic interactions in GeTe lattice alloyed with Mn ions. We present Ge<sub>1-x-y</sub>Si<sub>x</sub>Mn<sub>y</sub>Te bulk crystals having a chemical composition of Si, <em>x</em> = 0.057, 0.053 and Mn, <em>y</em> = 0.035, 0.041 to explore the dominant magnetic interactions in these crystals. The results show that magnetic phase transition temperature for both crystals is closer to 170 K, with the Curie-Weiss temperature (<span><math><mrow><mi>θ</mi></mrow></math></span>) calculated as 171 K for <em>y</em> = 0.035 and 172.8 K for <em>y</em> = 0.041, indicating ferromagnetic-like interactions amongst Mn ions. An increase in Mn content from <em>y</em> = 0.035 to 0.041, the maxima of susceptibility cusp amplify about an order of magnitude. Modified Curie-Weiss law fits on susceptibility inverse finds ferromagnetic-like interaction in the alloys. Additionally, high field magnetization data was used for calculating the number of active magnetic ions in semiconductor matrix.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115812"},"PeriodicalIF":2.1,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128650","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}

引用次数: 0

Prediction of 2D noble-metal dichalcogenide PdAuS2 via coordination engineering

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications

Pub Date : 2024-12-27 DOI: 10.1016/j.ssc.2024.115819

Da Ke , Yashan Chen , Junxiong Wu , Chutong Zhang , Fuchen Hou , Shaolong Jiang , Junhao Lin , Jinquan Hong , Yubo Zhang

Noble and precious metals are extensively utilized in various domains, such as electronics and catalysis, but their limited supply restricts broad applications. To mitigate this issue, atomically thin two-dimensional (2D) materials have emerged as a promising alternative due to their high surface-to-volume ratio, which results in the minimal use of noble-metals. Nevertheless, 2D noble-metal-based substances, such as Au-chalcogenides, have been less common than the popular transition-metal dichalcogenides that incorporate non-precious metals. Here, we predict a new ternary noble-metal dichalcogenide, PdAuS₂, through engineering the coordination properties of the Pd-S and Au-S structural blocks. We investigate the electronic properties of PdAuS₂, as well as its dynamical and thermodynamic stabilities, using density-functional theory approaches. Thermodynamic calculations indicate that PdAuS₂ systems can have negative formation energies, and they are more stable than 2D Au-chalcogenides that are theoretically proposed earlier. Our work demonstrates that the coordination engineering approach, combined with density-functional theory simulations, is an effective strategy for designing sophisticated 2D noble-metal-based materials.

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