{"title":"静水压力和外延应变下 YAs 半金属中拓扑相的出现","authors":"","doi":"10.1016/j.jpcs.2024.112356","DOIUrl":null,"url":null,"abstract":"<div><div>By means of hybrid density functional theory, we present the evolution of the topological phase in rare earth monopnictide YAs with hydrostatic pressure and epitaxial strain. This material exists in <em>NaCl-type</em> structure at ambient conditions and shows structural phase transition into <em>CsCl-type</em> structure at 56.54 GPa hydrostatic pressure. The epitaxial strain reduces the structure into a compressed <em>tetragonal-type</em>. The thermodynamical and dynamical stability of the material is established with the calculation of enthalpy and phonon band structure within structural phase transition, respectively. The topologically trivial phase of the material is observed at ambient pressure in agreement with previous reports. This material shows topological phase transition at 24.8 GPa applied hydrostatic pressure and 10% epitaxial strain. The band inversion at the <em>X-point</em> between <em>d-Y</em> and <em>p-As</em> orbitals is verified with the help of the product of parity analysis of all the filled bands. The presence of the Dirac cone in the (001) plane and the existence of topologically non-trivial states at <span><math><mrow><mover><mi>M</mi><mo>‾</mo></mover></mrow></math></span><em>-point</em> in the Fermi arc contour also established our claim. The Z<sub>2</sub> indices are calculated with the help of the product of parities and a change in Z<sub>2</sub> indices from (0; 000) to (1; 000) is also verified with the evolution of Wannier change centers under the conditions of applied hydrostatic pressure and epitaxial strain. The time reversal and inversion symmetries are preserved throughout the study and the topological phase transition at 24.8 GPa is much lower than the structural phase transition pressure i.e., 56.54 GPa.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Appearance of topological phase in YAs semimetal under hydrostatic pressure and epitaxial strain\",\"authors\":\"\",\"doi\":\"10.1016/j.jpcs.2024.112356\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>By means of hybrid density functional theory, we present the evolution of the topological phase in rare earth monopnictide YAs with hydrostatic pressure and epitaxial strain. This material exists in <em>NaCl-type</em> structure at ambient conditions and shows structural phase transition into <em>CsCl-type</em> structure at 56.54 GPa hydrostatic pressure. The epitaxial strain reduces the structure into a compressed <em>tetragonal-type</em>. The thermodynamical and dynamical stability of the material is established with the calculation of enthalpy and phonon band structure within structural phase transition, respectively. The topologically trivial phase of the material is observed at ambient pressure in agreement with previous reports. This material shows topological phase transition at 24.8 GPa applied hydrostatic pressure and 10% epitaxial strain. The band inversion at the <em>X-point</em> between <em>d-Y</em> and <em>p-As</em> orbitals is verified with the help of the product of parity analysis of all the filled bands. The presence of the Dirac cone in the (001) plane and the existence of topologically non-trivial states at <span><math><mrow><mover><mi>M</mi><mo>‾</mo></mover></mrow></math></span><em>-point</em> in the Fermi arc contour also established our claim. The Z<sub>2</sub> indices are calculated with the help of the product of parities and a change in Z<sub>2</sub> indices from (0; 000) to (1; 000) is also verified with the evolution of Wannier change centers under the conditions of applied hydrostatic pressure and epitaxial strain. The time reversal and inversion symmetries are preserved throughout the study and the topological phase transition at 24.8 GPa is much lower than the structural phase transition pressure i.e., 56.54 GPa.</div></div>\",\"PeriodicalId\":16811,\"journal\":{\"name\":\"Journal of Physics and Chemistry of Solids\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-09-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physics and Chemistry of Solids\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022369724004918\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics and Chemistry of Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022369724004918","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Appearance of topological phase in YAs semimetal under hydrostatic pressure and epitaxial strain
By means of hybrid density functional theory, we present the evolution of the topological phase in rare earth monopnictide YAs with hydrostatic pressure and epitaxial strain. This material exists in NaCl-type structure at ambient conditions and shows structural phase transition into CsCl-type structure at 56.54 GPa hydrostatic pressure. The epitaxial strain reduces the structure into a compressed tetragonal-type. The thermodynamical and dynamical stability of the material is established with the calculation of enthalpy and phonon band structure within structural phase transition, respectively. The topologically trivial phase of the material is observed at ambient pressure in agreement with previous reports. This material shows topological phase transition at 24.8 GPa applied hydrostatic pressure and 10% epitaxial strain. The band inversion at the X-point between d-Y and p-As orbitals is verified with the help of the product of parity analysis of all the filled bands. The presence of the Dirac cone in the (001) plane and the existence of topologically non-trivial states at -point in the Fermi arc contour also established our claim. The Z2 indices are calculated with the help of the product of parities and a change in Z2 indices from (0; 000) to (1; 000) is also verified with the evolution of Wannier change centers under the conditions of applied hydrostatic pressure and epitaxial strain. The time reversal and inversion symmetries are preserved throughout the study and the topological phase transition at 24.8 GPa is much lower than the structural phase transition pressure i.e., 56.54 GPa.
期刊介绍:
The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems.
Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal:
Low-dimensional systems
Exotic states of quantum electron matter including topological phases
Energy conversion and storage
Interfaces, nanoparticles and catalysts.