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• W2282731804 abstract "$mathrm{LaOBi}{mathrm{S}}_{2}$-type materials have drawn much attention recently because of various interesting physical properties, such as low-temperature superconductivity, hidden spin polarization, and electrically tunable Dirac cones. However, it was generally assumed that each $mathrm{LaOBi}{mathrm{S}}_{2}$-type compound has a unique and specific crystallographic structure (with a space group $P4$/nmm) separated from other phases. Using first-principles total energy and stability calculations we confirm that the previous assignment of the $P4$/nmm structure to $mathrm{LaOBi}{mathrm{S}}_{2}$ is incorrect. Furthermore, we find that the unstable structure is replaced by a family of energetically closely spaced modifications (polytypes) differing by the layer sequences and orientations. We find that the local Bi-S distortion leads to three polytypes of $mathrm{LaOBi}{mathrm{S}}_{2}$ with different stacking patterns of the distorted $mathrm{Bi}{mathrm{S}}_{2}$ layers. The energy difference between the polytypes of $mathrm{LaOBi}{mathrm{S}}_{2}$ is merely ensuremath{sim}1 meV/u.c., indicating the possible coexistence of all polytypes in the real sample and that the particular distribution of polytypes may be growth induced. The in-plane distortion can be suppressed by pressure, leading to a phase transition from polytypes to the high-symmetry $P4$/nmm structure with a pressure larger than 2.5 GPa. In addition, different choices of the intermediate atoms (replacing La) or active atoms ($mathrm{Bi}{mathrm{S}}_{2}$) could also manifest different ground-state structures. One can thus tune the distortion and the ground state by pressure or by substituting covalence atoms in the $mathrm{LaOBi}{mathrm{S}}_{2}$ family." @default.
• W2282731804 created "2016-06-24" @default.
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• W2282731804 date "2016-05-31" @default.
• W2282731804 modified "2023-10-18" @default.
• W2282731804 title "Polytypism in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>LaOBi</mml:mi><mml:msub><mml:mi mathvariant=normal>S</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>-type compounds based on different three-dimensional stacking sequences of two-dimensional<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>Bi</mml:mi><mml:msub><mml:mi mathvariant=normal>S</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>layers" @default.
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• W2282731804 doi "https://doi.org/10.1103/physrevb.93.174119" @default.
• W2282731804 hasPublicationYear "2016" @default.
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