{"title":"Mechanical and optical properties of MgTa2O6 compounds: First principles study","authors":"","doi":"10.1016/j.physb.2024.416573","DOIUrl":null,"url":null,"abstract":"<div><div>In this study, we have explored the electronic, optical, and mechanical properties of MgTa<sub>2</sub>O<sub>6</sub> compounds in both tetragonal and orthorhombic phases using the first principles based on density functional theory (DFT) methods. Considering that GGA underestimates the band gap of materials, the HSE06 hybrid functional is performed to get a more accurate result for the band structure and optical property calculations. The calculations indicate that the tetragonal and orthorhombic phases exhibit different optical characteristics, showcasing their potential as exceptional materials for UV absorption. In addition, we have thoroughly investigated the elastic properties of MgTa<sub>2</sub>O<sub>6</sub> for these two phases, including the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The results indicate that the tetragonal phase has better volume deformation and shear deformation resistance, and the surface contours of Young's modulus for MgTa<sub>2</sub>O<sub>6</sub> display anisotropy. And according to Pugh's criteria, the tetragonal phase has good ductile properties.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624009141","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
In this study, we have explored the electronic, optical, and mechanical properties of MgTa2O6 compounds in both tetragonal and orthorhombic phases using the first principles based on density functional theory (DFT) methods. Considering that GGA underestimates the band gap of materials, the HSE06 hybrid functional is performed to get a more accurate result for the band structure and optical property calculations. The calculations indicate that the tetragonal and orthorhombic phases exhibit different optical characteristics, showcasing their potential as exceptional materials for UV absorption. In addition, we have thoroughly investigated the elastic properties of MgTa2O6 for these two phases, including the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The results indicate that the tetragonal phase has better volume deformation and shear deformation resistance, and the surface contours of Young's modulus for MgTa2O6 display anisotropy. And according to Pugh's criteria, the tetragonal phase has good ductile properties.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces