The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-017-5600-z
Abstract: The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO3-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected… read more here.
Keywords: interlanthanide perovskite; elastic vibrational; investigation electronic; properties interlanthanide ... See more keywords
Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-017-5761-9
Abstract: The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew–Burke and Ernzerhof used for calculation… read more here.
Keywords: thermoelectric properties; structural electronic; half heusler; electronic elastic ... See more keywords
Structural, electronic and elastic properties of REIr2 (RE = Sc, Y and La) Laves phase compounds under pressure
Sign Up to like & getrecommendations! Published in 2017 at "Indian Journal of Physics"
DOI: 10.1007/s12648-016-0919-5
Abstract: The structural, electronic and elastic properties of REIr2 (RE = Sc, Y and La) type Laves phase compounds in C15 structure have been studied using full-potential linearized augmented plane wave method with generalized gradient approximation based on… read more here.
Keywords: structural electronic; properties reir2; laves phase; phase compounds ... See more keywords
Structural, electronic, elastic, magnetic and optical properties of the binary intermetallic compounds XAl 3 (X=Sc, Dy, Ho, Er, Tm, Yb and Lu)
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2017.05.014
Abstract: Abstract In this paper, we have studied the structural, electronic, elastic, magnetic and optical properties of the intermetallic XAl3 (X=Sc, Dy, Ho, Er, Tm, Yb and Lu) compounds through density functional theory (DFT). These properties… read more here.
Keywords: magnetic optical; structural electronic; optical properties; elastic magnetic ... See more keywords
Insight into the structural, electronic and elastic properties of AInQ2 (A: K, Rb and Q: S, Se, Te) layered structures from first-principles calculations
Sign Up to like & getrecommendations! Published in 2018 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2018.04.009
Abstract: Abstract First-principles calculations were performed to explore the structural, elastic and electronic properties of the ternary indium chalcogenides AInQ 2 (A: K, Rb and Q: S, Se, Te) in both monoclinic and triclinic phases. This… read more here.
Keywords: structural electronic; principles calculations; elastic properties; first principles ... See more keywords
First-principles study of structural, electronic, elastic, thermodynamic and optical properties of topological superconductor LuPtBi
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00402
Abstract: Abstract The structural, electronic, elastic, mechanical, thermodynamic and optical properties of LuPtBi half-Heusler compound have been demonstrated thoroughly in this study for the first time using DFT-based calculations implemented in the CASTEP code. The optimized… read more here.
Keywords: electronic elastic; first principles; structural electronic; thermodynamic optical ... See more keywords
First Principles calculations of structural, electronic, elastic, vibrational, and thermodynamic properties of TMPs compounds (TM= Cr, Mo)
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DOI: 10.1016/j.cocom.2021.e00541
Abstract: Abstract The structural, electronic, elastic, vibrational, and thermodynamic properties of transitions metal phosphides TMP with (TM = Cr and Mo) in zinc blende (ZB) structure are investigated in the framework of density functional theory (DFT) implemented in… read more here.
Keywords: electronic elastic; vibrational thermodynamic; structural electronic; thermodynamic properties ... See more keywords
Structural, electronic, elastic, vibrational and thermodynamic properties of U3Si2: A comprehensive study using DFT
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.10.174
Abstract: Abstract Uranium silicide compound is a promising candidate as low enriched uranium nuclear fuel in light water reactors. Here we report a comprehensive study on structural, electronic, elastic, vibrational and thermodynamic properties of U3Si2 using… read more here.
Keywords: thermodynamic properties; comprehensive study; energy; structural electronic ... See more keywords
Structural, electronic, elastic, magnetic, phonon and thermodynamic properties of inverse-Heusler-Ti2FeX (X=Si, Ge, and Sn): Insights from DFT-based computer simulation
Sign Up to like & getrecommendations! Published in 2021 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2021.102036
Abstract: Abstract The structural, mechanical, electronic and lattice dynamic properties of Ti2FeX (X = Si, Ge, and Sn) inverse-Heusler alloys have been explored via first-principles calculations based on density functional theory. The equilibrium lattice constant, bulk modulus, electronic… read more here.
Keywords: electronic elastic; structural electronic; thermodynamic properties; phonon ... See more keywords
Effects of biaxial strains on electronic and elastic properties of hexagonal XSi 2 (X = Cr, Mo, W) from first-principles
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DOI: 10.1016/j.ssc.2017.11.021
Abstract: Abstract Structural, electronic properties and elastic anisotropy of hexagonal C40 XSi 2 (X = Cr, Mo, W) under equibiaxial in-plane strains are systematically studied using first-principle calculations. The energy gaps show significant changes with biaxial strains, whereas… read more here.
Keywords: xsi; strains electronic; biaxial strains; effects biaxial ... See more keywords
Ab-initio study of the structural, electronic, elastic and thermodynamic properties of Sc3XB (X=Sn, Al, Hf)
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DOI: 10.1016/j.ssc.2021.114305
Abstract: Abstract We have applied the pseudopotential plane wave method to study the effect of X element (X = Sn, Al and Hf atom) on the structural, elastic, electronic and thermodynamic properties of the ternary borides Sc3XB. We… read more here.
Keywords: initio study; electronic elastic; study structural; thermodynamic ... See more keywords