Appearance of topological phase in YAs semimetal under hydrostatic pressure and epitaxial strain

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
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Abstract

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 M-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.
静水压力和外延应变下 YAs 半金属中拓扑相的出现
通过混合密度泛函理论,我们研究了稀土单铂钇砷化镓拓扑相随静水压力和外延应变的演变。这种材料在环境条件下呈 NaCl 型结构,在 56.54 GPa 的静水压力下,结构相变为 CsCl 型结构。外延应变将结构还原为压缩四方型。通过计算结构相变中的焓和声子带结构,分别确定了该材料的热力学和动力学稳定性。在常压下观察到了该材料的拓扑三相,这与之前的报告一致。该材料在 24.8 GPa 静水压力和 10% 外延应变条件下出现拓扑相变。借助所有填充带的奇偶性分析乘积,验证了 d-Y 和 p-As 轨道之间 X 点的带反转。在 (001) 平面上存在的狄拉克锥和费米弧轮廓线上 M‾ 点存在的拓扑非三维态也证实了我们的说法。在静水压力和外延应变的条件下,Z2 指数从(0; 000)到(1; 000)的变化也通过万尼尔变化中心的演化得到了验证。在整个研究过程中保留了时间反转和反转对称性,24.8 GPa 的拓扑相变压力远低于结构相变压力,即 56.54 GPa。
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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
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.
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