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Abstract <p>Electronic structure of lithium oxothallate (LiTlO<sub>2</sub>) in two synthesized <InlineEquation ID="IEq1"> <EquationSource Format="TEX">$(D_{2h}^{12}, D_{4h}^{19})$</EquationSource> </InlineEquation> and two hypothetical <InlineEquation ID="IEq2"> <EquationSource Format="TEX">$(D_{2d}^{12}, C_{2\nu }^{10})$</EquationSource> </InlineEquation> phases is studied using the density functional theory method. Band structures, total and partial densities of states, and deformation electron density maps are calculated for all modifications. It is established that all lithium oxothallate phases are hard and stable. All atomic coordinates and positions of Li atoms in the crystal are determined using geometry optimization. The band gap value (<i>E</i><sub>g</sub>&#xa0;&lt;&#xa0;1&#xa0;eV) indicates that all lithium oxothallates are narrow-gap semiconductors.</p>

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Electronic Structure and Elastic Properties of Polymorphic Phases of Lithium Oxothallate (LiTlO2)

  • 期刊论文

  • 发表日期：

    2026年4月1日

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  • E. B. Duginova,
  • Y. M. Basalaev,
  • N. G. Kravchenko

摘要

Abstract

Electronic structure of lithium oxothallate (LiTlO2) in two synthesized $(D_{2h}^{12}, D_{4h}^{19})$ and two hypothetical $(D_{2d}^{12}, C_{2\nu }^{10})$ phases is studied using the density functional theory method. Band structures, total and partial densities of states, and deformation electron density maps are calculated for all modifications. It is established that all lithium oxothallate phases are hard and stable. All atomic coordinates and positions of Li atoms in the crystal are determined using geometry optimization. The band gap value (Eg < 1 eV) indicates that all lithium oxothallates are narrow-gap semiconductors.