arXiv: Materials Science最新文献_第5页

Pressure-induced ferroelectric phase of LaMoN3 LaMoN3的压力诱导铁电相

arXiv: Materials Science Pub Date : 2020-11-19 DOI: 10.1103/PhysRevB.102.180103

Churen Gui, S. Dong

引用次数: 0

Structural and electronic properties of solid molecular hydrogen from many-electron theories 从多电子理论看固体氢分子的结构和电子性质

arXiv: Materials Science Pub Date : 2020-11-18 DOI: 10.1103/PHYSREVB.103.054111

Ke Liao, Tong Shen, Xin-Zheng Li, A. Alavi, A. Grüneis

引用次数: 1

Correlation Between Corrugation-Induced Flexoelectric Polarization and Conductivity of Low-Dimensional Transition Metal Dichalcogenides 波纹诱导柔性电极化与低维过渡金属二硫族化合物电导率的关系

arXiv: Materials Science Pub Date : 2020-11-18 DOI: 10.1103/PhysRevApplied.15.044051

A. Morozovska, E. Eliseev, H. Shevliakova, Y. Lopatina, G. Dovbeshko, M. Glinchuk, Yunseok Kim, Sergei V. Kalinin

{"title":"Correlation Between Corrugation-Induced Flexoelectric Polarization and Conductivity of Low-Dimensional Transition Metal Dichalcogenides","authors":"A. Morozovska, E. Eliseev, H. Shevliakova, Y. Lopatina, G. Dovbeshko, M. Glinchuk, Yunseok Kim, Sergei V. Kalinin","doi":"10.1103/PhysRevApplied.15.044051","DOIUrl":"https://doi.org/10.1103/PhysRevApplied.15.044051","url":null,"abstract":"Tunability of polar and semiconducting properties of low-dimensional transition metal dichalcogenides (TMDs) have propelled them to the forefront of fundamental and applied physical research. These materials can vary from non-polar to ferroelectric, and from direct-band semiconductor to metallic. However, in addition to classical controls such as composition, doping, and field effect in TMDs the additional degrees of freedom emerge due to the curvature-induced electron redistribution and associated changes in electronic properties. Here we numerically explore the elastic and electric fields, flexoelectric polarization and free charge density for a TMD nanoflake placed on a rough substrate with a sinusoidal profile of the corrugation using finite element modelling (FEM). Numerical results for different flake thickness and corrugation depth yield insight into the flexoelectric nature of the out-of-plane electric polarization and establish the unambiguous correlation between the polarization and static conductivity modulation caused by inhomogeneous elastic strains coupled with deformation potential and strain gradients, which evolve in TMD nanoflake due to the adhesion between the flake surface and corrugated substrate. We revealed a pronounced maximum at the thickness dependences of the electron and hole conductivity of MoS2 and MoTe2 nanoflakes placed on a metallic substrate, which opens the way for their geometry optimization towards significant improvement their polar and electronic properties, necessary for their advanced applications in nanoelectronics and memory devices.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90300176","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}

引用次数: 6

Structure of graphene and a surface carbide grown on the (0001) surface of rhenium 石墨烯的结构和生长在铼(0001)表面的表面碳化物

arXiv: Materials Science Pub Date : 2020-11-18 DOI: 10.1103/PhysRevMaterials.4.124002

Estelle Mazaleyrat, M. Pozzo, D. Alfé, A. Artaud, A. G. Gómez Herrero, S. Lisi, V. Guisset, P. David, C. Chapelier, J. Coraux

{"title":"Structure of graphene and a surface carbide grown on the (0001) surface of rhenium","authors":"Estelle Mazaleyrat, M. Pozzo, D. Alfé, A. Artaud, A. G. Gómez Herrero, S. Lisi, V. Guisset, P. David, C. Chapelier, J. Coraux","doi":"10.1103/PhysRevMaterials.4.124002","DOIUrl":"https://doi.org/10.1103/PhysRevMaterials.4.124002","url":null,"abstract":"Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecules, and polymers. These reactions yield well-separated phases, for instance graphene and the metal surface, or, on the contrary, alloyed phases, such as metal carbides. Here, we investigate carbon phases on a rhenium (0001) surface, where the former kind of phase can transform into the latter. We find that this transformation occurs with increasing annealing time, which is hence not suitable to increase the quality of graphene. Our scanning tunneling spectroscopy and reflection high-energy electron diffraction analysis reveal that repeated short annealing cycles are best suited to increase the lateral extension of the structurally coherent graphene domains. Using the same techniques and with the support of density functional theory calculations, we next unveil, in real space, the symmetry of the many variants (two six-fold families) of a rhenium surface carbide observed with diffraction since the 1970s, and finally propose models of the atomic details. One of these models, which nicely matches the microscopy observations, consists of parallel rows of eight aligned carbon trimers with a so-called $(7timessqrt{mathrm{19}})$ unit cell with respect to Re(0001).","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72575313","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}

引用次数: 1

Sum-frequency excitation of coherent magnons 相干磁振子的和频激发

arXiv: Materials Science Pub Date : 2020-11-17 DOI: 10.1103/PHYSREVB.103.094407

D. M. Juraschek, Derek S. Wang, P. Narang

引用次数: 17

Coexistence of topological Weyl and nodal-ring states in ferromagnetic and ferrimagnetic double perovskites 铁磁和铁磁双钙钛矿中拓扑Weyl态和节环态的共存

arXiv: Materials Science Pub Date : 2020-11-17 DOI: 10.1103/PHYSREVB.103.085138

Xinlei Zhao, P. Guo, Fengjie Ma, Zhong-yi Lu

{"title":"Coexistence of topological Weyl and nodal-ring states in ferromagnetic and ferrimagnetic double perovskites","authors":"Xinlei Zhao, P. Guo, Fengjie Ma, Zhong-yi Lu","doi":"10.1103/PHYSREVB.103.085138","DOIUrl":"https://doi.org/10.1103/PHYSREVB.103.085138","url":null,"abstract":"Magnetic topological quantum materials have attracted great attention due to their exotic topological quantum physics induced by the interplay among crystalology, magnetism, and topology, which is of profound importance to fundamental research and technology applications. However, limited materials are experimentally available, most of whom are realized by magnetic impurity doping or heterostructural constructions. In this work, based on the first-principles calculations, we predict that double perovskite Ba2CdReO6 is an intrinsic ferromagnetic topological semi-half-metal, while the ferrimagnetic double perovskite with space group symmetry Fm-3m, such as Ba2FeMoO6, belongs to topological half-metal. One pair of Weyl points and fully spin-polarized nodal-ring states are found in the vicinity of the Fermi level in Ba2CdReO6. Its two-dimensional nearly flat drumhead surface states are fully spin-polarized. In Ba2FeMoO6, however, there exist four pairs of Weyl points and two fully spin-polarized nodal-rings near the Fermi level. These topological properties are stable in the presence of spin-orbit coupling. This makes these materials be an appropriate platform for studying the emerging intriguing properties, especially for the applications in spintronics, information technology, and topological superconductivity.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77828771","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}

引用次数: 6

Exceeding 400% tunnel magnetoresistance at room temperature in epitaxial Fe/MgO/Fe(001) spin-valve-type magnetic tunnel junctions 室温下外延Fe/MgO/Fe(001)自旋阀型磁隧道结的磁阻超过400%

arXiv: Materials Science Pub Date : 2020-11-17 DOI: 10.1063/5.0037972

T. Scheike, Q. Xiang, Z. Wen, H. Sukegawa, T. Ohkubo, K. Hono, S. Mitani

引用次数: 19

Multiphase tin equation of state using density functional theory 用密度泛函理论建立多相锡的状态方程

arXiv: Materials Science Pub Date : 2020-11-17 DOI: 10.1103/PhysRevB.103.184102

D. Rehn, C. Greeff, L. Burakovsky, D. Sheppard, S. Crockett

引用次数: 7

Theory of phason drag effect on thermoelectricity 热电相阻效应理论

arXiv: Materials Science Pub Date : 2020-11-16 DOI: 10.1103/physrevb.102.205136

H. Fukuyama, M. Ogata

引用次数: 0

Topological transitions to Weyl states in bulk Bi2Se3: Effect of hydrostatic pressure and doping 体Bi2Se3向Weyl态的拓扑转变:静水压力和掺杂的影响

arXiv: Materials Science Pub Date : 2020-11-15 DOI: 10.1063/5.0038952

S. Saha, H. Banerjee, Manoranjan Kumar

{"title":"Topological transitions to Weyl states in bulk Bi2Se3: Effect of hydrostatic pressure and doping","authors":"S. Saha, H. Banerjee, Manoranjan Kumar","doi":"10.1063/5.0038952","DOIUrl":"https://doi.org/10.1063/5.0038952","url":null,"abstract":"Bi$_2$Se$_3$, a layered three dimensional (3D) material, exhibits topological insulating properties due to presence of surface states and a band gap of 0.3 eV in the bulk. We study the effect hydrostatic pressure $P$ and doping with rare earth elements on the topological aspect of this material in bulk from a first principles perspective. Our study shows that under a moderate pressure of P$>$7.9 GPa, the bulk electronic properties show a transition from an insulating to a Weyl semi-metal state due to band inversion. This transition may be correlated to a structural transition from a layered material to a 3D system observed at $P$=7.9 GPa. At large $P$ density of states have significant value at the Fermi-energy. Intercalating Gd with a small doping fraction between Bi$_2$Se$_3$ layers drives the system to a metallic anti-ferromagnetic state, with Weyl nodes below the Fermi-energy. At the Weyl nodes time reversal symmetry is broken due to finite local field induced by large magnetic moments on Gd atoms. However, substituting Bi with Gd induces anti-ferromagnetic order with an increased direct band gap. Our studies provides novel approaches to tune topological transitions, particularly in capturing the elusive Weyl semimetal states, in 3D topological materials.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85860575","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}

引用次数: 0