Insight into the Structural, Electronic, Elastic, Mechanical, and Thermodynamic Properties of XReO (X = Rb, Cs, Tl) Perovskite Oxides: A DFT Study.
In the present work, perovskite oxides XReO (X = Rb, Cs, Tl) have been reported using density functional theory (DFT) for structural, electronic, mechanical, elastic, and thermodynamic properties. Structural optimization has been carried out using local density approximation (LDA) and generalized gr...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 9; pp. 827 - 837 |
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| Autores principales: | , , |
| Formato: | Artículo |
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De Gruyter
Sep2019
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=138392164&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 138392164 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Sep2019 vid: 74 iid: 9 pid: 1734 pub: De Gruyter artinfo: ui: 138392164 10.1515/zna-2019-0019 ppf: 827 ppct: 10 formats: tig: atl: Insight into the Structural, Electronic, Elastic, Mechanical, and Thermodynamic Properties of XReO (X = Rb, Cs, Tl) Perovskite Oxides: A DFT Study. aug: au: Zhao, Song Wei, Zhongbin Dar, Sajad Ahmad affil: Department of Mechanical and Electrical Technology, Xijing University, Xi'an 710123, China Department of Physics, Government Motilal Vigyan Mahavidyalaya College, Bhopal 462008, MP, India su: Poisson's ratio Rubidium Specific heat capacity Bulk modulus Elastic constants Debye temperatures sug: subj: Poisson's ratio Rubidium Specific heat capacity Bulk modulus Elastic constants Debye temperatures keyword: Anisotropic Brittle and Ductile Debye Temperature Elastic and Mechanical Properties Metallic XReO3 (X = Rb, Cs, Tl) ab: In the present work, perovskite oxides XReO (X = Rb, Cs, Tl) have been reported using density functional theory (DFT) for structural, electronic, mechanical, elastic, and thermodynamic properties. Structural optimization has been carried out using local density approximation (LDA) and generalized gradient approximation (GGA) in the scheme of Perdew, Burke, and Ernzerhof. Electronic properties have been calculated using GGA, and all the three materials were found to have metallic nature. From the elastic constants, all the three compounds were found mechanically stable in cubic structure. Poisson's ratio (ν), Cauchy's pressure (C–C) and Pugh ratio (B/G) present the ductile nature of RbReO and TlReO, whereas CsReO was found to establish a brittle nature. These compounds were found to have an elastically anisotropic nature. The calculated melting temperatures were found to be 2851 ± 300, 2814 ± 300, and 2924 ± 300 K, respectively, for XReO (X = Rb, Cs, Tl). Using quasi-harmonic Debye approximation, we have calculated the pressure- and temperature-dependent variation in cell volume, bulk modulus, Debye temperature, and specific heat capacity. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2019 holdings: @attributes: islocal: N |
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