{"title":"First-Principles Prediction on Structural, Elastic, Mechanical, and Electronic Properties of Chalcogenide Perovskite CaZrS3 under Pressure","authors":"Q. Q. Xiong","doi":"10.1134/s1990793124700155","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>First-principles calculations using first-principles calculations have been performed to investigate the structural, elastic, and electronic properties of chalcogenide perovskite CaZrS<sub>3</sub> under different pressures. The calculated structural parameters and elastic constants show a good agreement with the other theoretical values. The details of pressure dependences of the structural parameters and elastic constants are also presented and discussed. According to our calculation, we found that the deformation resistances along the axial direction are stronger than the deformation resistances in shape. It is also found, the elastic constant C<sub>11</sub> is always bigger than the C<sub>33</sub> at the same pressure, showing that it is easier to compress along the <i>c</i>-axis than along the <i>a</i>-axis. For the calculated results of the pressure dependence of the electronic band structure, the total density of states and partial density of states of orthorhombic CaZrS<sub>3</sub>. We found that the band gap decreases with the pressure, which provide some additional information about these chalcopyrite semiconductors under pressure to fundamental material physics.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry B","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s1990793124700155","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
First-principles calculations using first-principles calculations have been performed to investigate the structural, elastic, and electronic properties of chalcogenide perovskite CaZrS3 under different pressures. The calculated structural parameters and elastic constants show a good agreement with the other theoretical values. The details of pressure dependences of the structural parameters and elastic constants are also presented and discussed. According to our calculation, we found that the deformation resistances along the axial direction are stronger than the deformation resistances in shape. It is also found, the elastic constant C11 is always bigger than the C33 at the same pressure, showing that it is easier to compress along the c-axis than along the a-axis. For the calculated results of the pressure dependence of the electronic band structure, the total density of states and partial density of states of orthorhombic CaZrS3. We found that the band gap decreases with the pressure, which provide some additional information about these chalcopyrite semiconductors under pressure to fundamental material physics.
期刊介绍：
Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.
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