Pub Date : 2020-10-27DOI: 10.1103/PHYSREVB.103.144403
P. Manchanda, Pankaj Kumar, P. Dev
Platinum diselenide (PtSe$_{2}$) is a recently-discovered extrinsic magnet, with its magnetism attributed to the presence of Pt-vacancies. The host material to these defects itself displays interesting structural and electronic properties, some of which stem from an unusually strong interaction between its layers. To date, it is not clear how the unique intrinsic properties of PtSe$_2$ will affect its induced magnetism. In this theoretical work, we show that the defect-induced magnetism in PtSe$_{2}$ thin films is highly sensitive to: (i) the layer-thickness (ii) defect density, and (iii) substrate choice. These different factors dramatically modify all magnetic properties, including the magnitude of local moments, strength of the coupling, and even nature of the coupling between the moments. We further show that the strong inter-layer interactions are key to understanding these effects. A better understanding of the various influences on magnetism, can enable controllable tuning of the magnetic properties in Pt-based dichalcogenides, which can be used to design novel devices for magnetoelectric and magneto-optic applications.
{"title":"Defect-induced \u00004p\u0000-magnetism in layered platinum diselenide","authors":"P. Manchanda, Pankaj Kumar, P. Dev","doi":"10.1103/PHYSREVB.103.144403","DOIUrl":"https://doi.org/10.1103/PHYSREVB.103.144403","url":null,"abstract":"Platinum diselenide (PtSe$_{2}$) is a recently-discovered extrinsic magnet, with its magnetism attributed to the presence of Pt-vacancies. The host material to these defects itself displays interesting structural and electronic properties, some of which stem from an unusually strong interaction between its layers. To date, it is not clear how the unique intrinsic properties of PtSe$_2$ will affect its induced magnetism. In this theoretical work, we show that the defect-induced magnetism in PtSe$_{2}$ thin films is highly sensitive to: (i) the layer-thickness (ii) defect density, and (iii) substrate choice. These different factors dramatically modify all magnetic properties, including the magnitude of local moments, strength of the coupling, and even nature of the coupling between the moments. We further show that the strong inter-layer interactions are key to understanding these effects. A better understanding of the various influences on magnetism, can enable controllable tuning of the magnetic properties in Pt-based dichalcogenides, which can be used to design novel devices for magnetoelectric and magneto-optic applications.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74656788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-26DOI: 10.1103/physrevresearch.2.043333
K. Sunami, Y. Sakai, R. Takehara, H. Adachi, K. Miyagawa, S. Horiuchi, K. Kanoda
Cross-correlation between magnetism and dielectric is expected to offer novel emergent phenomena. Here, magnetic excitations in the organic donor-acceptor spin-chain system, TTF-BA, with a ferroelectric ground state is investigated by $^1$H-NMR spectroscopy. A nonmagnetic transition with a ferroelectric order is marked by sharp drops in NMR shift and nuclear spin relaxation rate $T_1^{-1}$ at 53 K. Remarkably, the analyses of the NMR shift and $T_1^{-1}$ dictate that the paramagnetic spin susceptibility in TTF-BA is substantially suppressed from that expected for the 1D Heisenberg spins. We propose that the spin-lattice coupling and the ferroelectric instability cooperate to promote precursory polar singlet formation in the ionic spin system with a nonmagnetic ferroelectric instability.
{"title":"Magnetic excitations in an ionic spin-chain system with a nonmagnetic ferroelectric instability","authors":"K. Sunami, Y. Sakai, R. Takehara, H. Adachi, K. Miyagawa, S. Horiuchi, K. Kanoda","doi":"10.1103/physrevresearch.2.043333","DOIUrl":"https://doi.org/10.1103/physrevresearch.2.043333","url":null,"abstract":"Cross-correlation between magnetism and dielectric is expected to offer novel emergent phenomena. Here, magnetic excitations in the organic donor-acceptor spin-chain system, TTF-BA, with a ferroelectric ground state is investigated by $^1$H-NMR spectroscopy. A nonmagnetic transition with a ferroelectric order is marked by sharp drops in NMR shift and nuclear spin relaxation rate $T_1^{-1}$ at 53 K. Remarkably, the analyses of the NMR shift and $T_1^{-1}$ dictate that the paramagnetic spin susceptibility in TTF-BA is substantially suppressed from that expected for the 1D Heisenberg spins. We propose that the spin-lattice coupling and the ferroelectric instability cooperate to promote precursory polar singlet formation in the ionic spin system with a nonmagnetic ferroelectric instability.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80188059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-26DOI: 10.1103/physrevb.102.155206
L. Fanfarillo, J. Hamlin, R. Hennig, A. Hire, P. Hirschfeld, Jungsoo Kim, Jinhyuk Lim, Y. Quan, G. Stewart, S. Xie
We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature range. On the other hand, relativistic electronic structure calculations indicate the existence of a narrow pseudogap in the density of states arising from accidental approximate Dirac cones extremely close to the Fermi level. A small true gap of order 3 meV is present at the Fermi level, yet the measured resistivity is nearly constant from low to room temperature. We argue that this unexpected behavior can be understood by a cancellation of the energy dependence of density of states and relaxation time due to disorder, and discuss a model for electronic transport. With applied pressure, the resistivity becomes semiconducting, consistent with theoretical calculations that show that the band gap increases with applied pressure. We further discuss the role of Be inclusions in the samples.
{"title":"Remarkable low-energy properties of the pseudogapped semimetal \u0000Be5Pt","authors":"L. Fanfarillo, J. Hamlin, R. Hennig, A. Hire, P. Hirschfeld, Jungsoo Kim, Jinhyuk Lim, Y. Quan, G. Stewart, S. Xie","doi":"10.1103/physrevb.102.155206","DOIUrl":"https://doi.org/10.1103/physrevb.102.155206","url":null,"abstract":"We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature range. On the other hand, relativistic electronic structure calculations indicate the existence of a narrow pseudogap in the density of states arising from accidental approximate Dirac cones extremely close to the Fermi level. A small true gap of order 3 meV is present at the Fermi level, yet the measured resistivity is nearly constant from low to room temperature. We argue that this unexpected behavior can be understood by a cancellation of the energy dependence of density of states and relaxation time due to disorder, and discuss a model for electronic transport. With applied pressure, the resistivity becomes semiconducting, consistent with theoretical calculations that show that the band gap increases with applied pressure. We further discuss the role of Be inclusions in the samples.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84455353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-25DOI: 10.1103/PHYSREVB.103.014116
M. Khedidji, D. Amoroso, H. Djani
Hyperferroelectrics are receiving a growing interest thanks to their unique property to retain a spontaneous polarization even in presence of a depolarizing field. Nevertheless, general microscopic mechanisms driving hyperferroelectricity, which is ascribed to the softening of a polar $LO$ mode, are still missing. Here, by means of phonons calculations and force constants analysis in two class of hyperferroelectrics, the ABO$_3$-LiNbO3-type systems and the prototypical hexagonal-ABC systems, we unveiled common features in the dynamical properties of a hyperferroelectric behind such $LO$ instability: negative or vanishing on-site force constant associated to the cation driving the $LO$ polar distortion, and destabilizing cation-anion interactions, both induced by short-range forces. We also predict possible enhancement of the hyperferroelectric properties by applying an external positive pressure; pressure strengthens the destabilizing short-range interactions. Particularly, the increase in the mode effective charges associated to the unstable $LO$ mode under pressure suggests an eventual enhancement of the $D$=0 polarization under compressive strain.
{"title":"Microscopic mechanisms behind hyperferroelectricity","authors":"M. Khedidji, D. Amoroso, H. Djani","doi":"10.1103/PHYSREVB.103.014116","DOIUrl":"https://doi.org/10.1103/PHYSREVB.103.014116","url":null,"abstract":"Hyperferroelectrics are receiving a growing interest thanks to their unique property to retain a spontaneous polarization even in presence of a depolarizing field. Nevertheless, general microscopic mechanisms driving hyperferroelectricity, which is ascribed to the softening of a polar $LO$ mode, are still missing. Here, by means of phonons calculations and force constants analysis in two class of hyperferroelectrics, the ABO$_3$-LiNbO3-type systems and the prototypical hexagonal-ABC systems, we unveiled common features in the dynamical properties of a hyperferroelectric behind such $LO$ instability: negative or vanishing on-site force constant associated to the cation driving the $LO$ polar distortion, and destabilizing cation-anion interactions, both induced by short-range forces. We also predict possible enhancement of the hyperferroelectric properties by applying an external positive pressure; pressure strengthens the destabilizing short-range interactions. Particularly, the increase in the mode effective charges associated to the unstable $LO$ mode under pressure suggests an eventual enhancement of the $D$=0 polarization under compressive strain.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83049760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-25DOI: 10.1103/PhysRevMaterials.5.024001
M. Khenner
A continuum model for electromigration-driven transport of an embedded, compact atom cluster across a surface terrace of a phase-separating binary surface alloy is presented. Computations show that the electron wind reliably transports the cluster over hundreds of lattice spacings and in the set direction, while the cluster purity improves during the drift. Impacts on cluster's drift speed and purity of the A to B atom's jump frequencies ratio, the magnitude and the sign of the A and B atoms's effective surface charges, the applied voltage, and the diffusion anisotropy are studied.
{"title":"Directed long-range transport of a nearly pure component atom clusters by the electromigration of a binary surface alloy","authors":"M. Khenner","doi":"10.1103/PhysRevMaterials.5.024001","DOIUrl":"https://doi.org/10.1103/PhysRevMaterials.5.024001","url":null,"abstract":"A continuum model for electromigration-driven transport of an embedded, compact atom cluster across a surface terrace of a phase-separating binary surface alloy is presented. Computations show that the electron wind reliably transports the cluster over hundreds of lattice spacings and in the set direction, while the cluster purity improves during the drift. Impacts on cluster's drift speed and purity of the A to B atom's jump frequencies ratio, the magnitude and the sign of the A and B atoms's effective surface charges, the applied voltage, and the diffusion anisotropy are studied.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87962611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-24DOI: 10.1103/PHYSREVRESEARCH.3.013126
M. Neugebauer, D. M. Juraschek, M. Savoini, P. Engeler, L. Boie, E. Abreu, N. Spaldin, S. Johnson
In ionic Raman scattering, infrared-active phonons mediate a scattering process that results in the creation or destruction of a Raman-active phonon. This mechanism relies on nonlinear interactions between phonons and has in recent years been associated with a variety of emergent lattice-driven phenomena in complex transition-metal oxides, but the underlying mechanism is often obscured by the presence of multiple coupled order parameters in play. Here, we use time-resolved spectroscopy to compare coherent phonons generated by ionic Raman scattering with those created by more conventional electronic Raman scattering on the nonmagnetic and non-strongly-correlated wide band-gap insulator LaAlO$_3$. We find that the oscillatory amplitude of the low-frequency Raman-active $E_g$ mode exhibits a sharp peak when we tune our pump frequency into resonance with the high-frequency infrared-active $E_u$ mode, consistent with first-principles calculations. Our results suggest that ionic Raman scattering can strongly dominate electronic Raman scattering in wide band-gap insulating materials. We also see evidence of competing scattering channels at fluences above 28~mJ/cm$^2$ that alter the measured amplitude of the coherent phonon response.
{"title":"Comparison of coherent phonon generation by electronic and ionic Raman scattering in \u0000LaAlO3","authors":"M. Neugebauer, D. M. Juraschek, M. Savoini, P. Engeler, L. Boie, E. Abreu, N. Spaldin, S. Johnson","doi":"10.1103/PHYSREVRESEARCH.3.013126","DOIUrl":"https://doi.org/10.1103/PHYSREVRESEARCH.3.013126","url":null,"abstract":"In ionic Raman scattering, infrared-active phonons mediate a scattering process that results in the creation or destruction of a Raman-active phonon. This mechanism relies on nonlinear interactions between phonons and has in recent years been associated with a variety of emergent lattice-driven phenomena in complex transition-metal oxides, but the underlying mechanism is often obscured by the presence of multiple coupled order parameters in play. Here, we use time-resolved spectroscopy to compare coherent phonons generated by ionic Raman scattering with those created by more conventional electronic Raman scattering on the nonmagnetic and non-strongly-correlated wide band-gap insulator LaAlO$_3$. We find that the oscillatory amplitude of the low-frequency Raman-active $E_g$ mode exhibits a sharp peak when we tune our pump frequency into resonance with the high-frequency infrared-active $E_u$ mode, consistent with first-principles calculations. Our results suggest that ionic Raman scattering can strongly dominate electronic Raman scattering in wide band-gap insulating materials. We also see evidence of competing scattering channels at fluences above 28~mJ/cm$^2$ that alter the measured amplitude of the coherent phonon response.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75996912","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-23DOI: 10.1103/PhysRevB.102.184404
Daisuke Hara, M. Bahramy, S. Murakami
In systems with time-reversal symmetry, the orbital magnetization is zero in equilibrium. Recently, it has been proposed that the orbital magnetization can be induced by an electric current in a helical crystal structure in the same manner as that in a classical solenoid. In this paper, we extend this theory and study the current-induced orbital magnetization in a broader class of systems without inversion symmetry. First, we consider polar metals which have no inversion symmetry. We find that the current-induced orbital magnetization appears in a direction perpendicular to the electric current even without spin-orbit coupling. Using the perturbation method, we physically clarify how the current-induced orbital magnetization appears in polar metals. As an example, we calculate the current-induced orbital magnetization in SnP, and find that it might be sufficiently large for measurement. Next, we consider a two-dimensional system without inversion symmetry. We establish a method to calculate the current-induced orbital magnetization in the in-plane direction by using real-space coordinates in the thickness direction. By applying this theory to surfaces and interfaces of insulators, we find that an electric current along surfaces and interfaces induces an orbital magnetization perpendicular to the electric current.
{"title":"Current-induced orbital magnetization in systems without inversion symmetry","authors":"Daisuke Hara, M. Bahramy, S. Murakami","doi":"10.1103/PhysRevB.102.184404","DOIUrl":"https://doi.org/10.1103/PhysRevB.102.184404","url":null,"abstract":"In systems with time-reversal symmetry, the orbital magnetization is zero in equilibrium. Recently, it has been proposed that the orbital magnetization can be induced by an electric current in a helical crystal structure in the same manner as that in a classical solenoid. In this paper, we extend this theory and study the current-induced orbital magnetization in a broader class of systems without inversion symmetry. First, we consider polar metals which have no inversion symmetry. We find that the current-induced orbital magnetization appears in a direction perpendicular to the electric current even without spin-orbit coupling. Using the perturbation method, we physically clarify how the current-induced orbital magnetization appears in polar metals. As an example, we calculate the current-induced orbital magnetization in SnP, and find that it might be sufficiently large for measurement. Next, we consider a two-dimensional system without inversion symmetry. We establish a method to calculate the current-induced orbital magnetization in the in-plane direction by using real-space coordinates in the thickness direction. By applying this theory to surfaces and interfaces of insulators, we find that an electric current along surfaces and interfaces induces an orbital magnetization perpendicular to the electric current.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79682279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-22DOI: 10.1016/j.mtener.2020.100571
C. Ronchi, F. Soria, L. Ferraro, S. Botti, C. Di Valentin
{"title":"Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations","authors":"C. Ronchi, F. Soria, L. Ferraro, S. Botti, C. Di Valentin","doi":"10.1016/j.mtener.2020.100571","DOIUrl":"https://doi.org/10.1016/j.mtener.2020.100571","url":null,"abstract":"","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77942625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Gràcia-Condal, T. Gottschall, L. Pfeuffer, O. Gutfleisch, A. Planes, L. Mañosa
The world's growing hunger for artificial cold on the one hand, and the ever more stringent climate targets on the other, pose an enormous challenge to mankind. Novel, efficient and environmentally friendly refrigeration technologies based on solid-state refrigerants can offer a way out of the problems arising from climate-damaging substances used in conventional vapor-compressors. Multicaloric materials stand out because of their large temperature changes which can be induced by the application of different external stimuli such as a magnetic, electric, or a mechanical field. Despite the high potential for applications and the interesting physics of this group of materials, only few studies focus on their investigation by direct methods. In this paper, we report on the advanced characterization of all relevant physical quantities that determine the multicaloric effect of a Ni-Mn-In Heusler compound. We have used a purpose-designed calorimeter to determine the isothermal entropy and adiabatic temperature changes resulting from the combined action of magnetic field and uniaxial stress on this metamagnetic shape-memory alloy. From these results, we can conclude that the multicaloric response of this alloy by appropriate changes of uniaxial stress and magnetic field largely outperforms the caloric response of the alloy when subjected to only a single stimulus. We anticipate that our findings can be applied to other multicaloric materials, thus inspiring the development of refrigeration devices based on the multicaloric effect.
{"title":"Multicaloric effects in metamagnetic Heusler Ni-Mn-In under uniaxial stress and magnetic field","authors":"A. Gràcia-Condal, T. Gottschall, L. Pfeuffer, O. Gutfleisch, A. Planes, L. Mañosa","doi":"10.1063/5.0020755","DOIUrl":"https://doi.org/10.1063/5.0020755","url":null,"abstract":"The world's growing hunger for artificial cold on the one hand, and the ever more stringent climate targets on the other, pose an enormous challenge to mankind. Novel, efficient and environmentally friendly refrigeration technologies based on solid-state refrigerants can offer a way out of the problems arising from climate-damaging substances used in conventional vapor-compressors. Multicaloric materials stand out because of their large temperature changes which can be induced by the application of different external stimuli such as a magnetic, electric, or a mechanical field. Despite the high potential for applications and the interesting physics of this group of materials, only few studies focus on their investigation by direct methods. In this paper, we report on the advanced characterization of all relevant physical quantities that determine the multicaloric effect of a Ni-Mn-In Heusler compound. We have used a purpose-designed calorimeter to determine the isothermal entropy and adiabatic temperature changes resulting from the combined action of magnetic field and uniaxial stress on this metamagnetic shape-memory alloy. From these results, we can conclude that the multicaloric response of this alloy by appropriate changes of uniaxial stress and magnetic field largely outperforms the caloric response of the alloy when subjected to only a single stimulus. We anticipate that our findings can be applied to other multicaloric materials, thus inspiring the development of refrigeration devices based on the multicaloric effect.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82958059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination of atomic orbitals method with hybrid meta exchange-correlation M06 functional. The calculation results reproduce well the experimental crystallographic parameters. The value of the indirect band gap Eg=3.4 eV for the room-temperature monoclinic C2/m phase is close to the experimental one, while the indirect band gap Eg=3.3 eV was predicted for the low-temperature trigonal R3 phase. The effect of hydrostatic pressure on the band gap in both phases was studied in the pressure range from 0 to 40 GPa. In both cases, the pressure dependence of the band gap passes through a maximum, but at different pressures. In the R3 phase, the band gap reaches its maximum value of ~4 eV at ~30 GPa, whereas in the C2/m phase, the maximum value of ~3.6 eV is reached already at ~8 GPa.
{"title":"First-principles LCAO study of the low- and room-temperature phases of CdPS3","authors":"A. Kuzmin","doi":"10.1063/10.0002477","DOIUrl":"https://doi.org/10.1063/10.0002477","url":null,"abstract":"The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination of atomic orbitals method with hybrid meta exchange-correlation M06 functional. The calculation results reproduce well the experimental crystallographic parameters. The value of the indirect band gap Eg=3.4 eV for the room-temperature monoclinic C2/m phase is close to the experimental one, while the indirect band gap Eg=3.3 eV was predicted for the low-temperature trigonal R3 phase. The effect of hydrostatic pressure on the band gap in both phases was studied in the pressure range from 0 to 40 GPa. In both cases, the pressure dependence of the band gap passes through a maximum, but at different pressures. In the R3 phase, the band gap reaches its maximum value of ~4 eV at ~30 GPa, whereas in the C2/m phase, the maximum value of ~3.6 eV is reached already at ~8 GPa.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87257747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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