Theoretical calculations of elastic, mechanical and thermal properties of REPt3 (RE = Sc, Y and Lu) intermetallic compounds based on DFT
Sign Up to like & getrecommendations! Published in 2018 at "Indian Journal of Physics"
DOI: 10.1007/s12648-018-1242-0
Abstract: The elastic, mechanical and thermal properties of isostructural and isoelectronic nonmagnetic REPt3 (RE = Sc, Y and Lu) intermetallic compounds, which crystallize in AuCu3-type structure, are studied using first principles density functional theory based on full potential… read more here.
Keywords: mechanical thermal; rept3 intermetallic; intermetallic compounds; thermal properties ... See more keywords
Elastic and mechanical properties of hydroxyapatite under pressure: A first-principles investigation
Sign Up to like & getrecommendations! Published in 2020 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2020.e00481
Abstract: Abstract The structural, elastic, and mechanical properties of hydroxyapatite (HAp) were investigated by generalized gradient approximation (GGA) in the functional form by Perdew, Bruke, and Ernzerhof (PBE) exchange-correlation functional using density-functional theory. Our calculated equilibrium… read more here.
Keywords: properties hydroxyapatite; elastic constants; mechanical properties; increasing pressure ... See more keywords
First principles study of elastic and mechanical properties of TlBr and TlCl compounds
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127150
Abstract: Abstract We performed first principles calculations to determine the typical cubic elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (G) and Young’s modulus (E) of TlBr and TlCl compounds. We employed two… read more here.
Keywords: study elastic; principles study; tlcl compounds; tlbr tlcl ... See more keywords
An investigation of structural, elastic, mechanical, electronic, magnetic and thermoelectric properties of ferromagnetic half metallic EuCrO3
Sign Up to like & getrecommendations! Published in 2021 at "Materials Science in Semiconductor Processing"
DOI: 10.1016/j.mssp.2020.105487
Abstract: Abstract We report the structural, elastic, mechanical, electronic, magnetic and thermoelectric properties of europium based cubic perovskites, EuCrO3 via precise spin-polarized density functional theory based on full-potential linearized augmented plane wave method as implemented in… read more here.
Keywords: thermoelectric properties; structural elastic; thermoelectric; mechanical electronic ... See more keywords
Structural, electronic, elastic and mechanical properties of NbC-based compounds: First-principles calculations
Sign Up to like & getrecommendations! Published in 2019 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2019.01.036
Abstract: Abstract The structural, elastic, mechanical and electronic properties of NbC-based compounds have been investigated by first-principles calculations based on density functional theory. The crystal structure parameters were taken into account. The calculated results were coincident… read more here.
Keywords: based compounds; nbc based; principles calculations; first principles ... See more keywords
Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra00313d
Abstract: In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT). read more here.
Keywords: perovskite ba2intao6; thermodynamic thermoelectric; double perovskite; optical elastic ... See more keywords
Modeling of structural, elastic, mechanical, acoustical, electronic and thermodynamic properties of XPdF3 (X = Rb, Tl) perovskites through density functional theory
Sign Up to like & getrecommendations! Published in 2020 at "Physica Scripta"
DOI: 10.1088/1402-4896/ab8eee
Abstract: The present article reports a comprehensive study on structural, elastic, mechanical, acoustical, electronic and thermodynamic properties of XPdF3 (X= Rb, Tl). This study has been carried out using Wien2k computational code written in Fortran language… read more here.
Keywords: thermodynamic properties; mechanical acoustical; structural elastic; acoustical electronic ... See more keywords
First principles calculations for structural, elastic, mechanical, electronic and optical properties of CsYbCl3
Sign Up to like & getrecommendations! Published in 2019 at "Materials Research Express"
DOI: 10.1088/2053-1591/ab0bb2
Abstract: In this article a theoretical study of structural, elastic, mechanical, electronic and optical properties of cubic perovskite CsYbCl3 is presented. This study was carried out using highly accurate full potential-linearized augmented plane wave (FP-LAPW) method… read more here.
Keywords: mechanical electronic; first principles; structural elastic; electronic optical ... See more keywords
Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the American Ceramic Society"
DOI: 10.1111/jace.15252
Abstract: By means of first principles calculations, Zr-Al-C nanolaminates have been studied in the aspects of chemical bonding, elastic properties, mechanical properties, electronic structures, and vacancy stabilities. Although the investigated Zr-Al-C nanolaminates show crystallographic similarities, their… read more here.
Keywords: defective properties; electronic defective; properties nanolaminates; mechanical electronic ... See more keywords
Investigation of the electronic, optical, elastic, mechanical and vibrational properties of CuI using HSE03
Sign Up to like & getrecommendations! Published in 2023 at "Modern Physics Letters B"
DOI: 10.1142/s0217984923500379
Abstract: Ab Initio density functional theory (DFT) simulations have been employed to systematically explore the electronic, optical, elastic, mechanical and vibrational properties. In this study, we revealed that [Formula: see text]-CuI has a wide direct bandgap… read more here.
Keywords: electronic optical; mechanical vibrational; vibrational properties; optical elastic ... See more keywords