Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation
Sign Up to like & getrecommendations! Published in 2024 at "Crystal Research and Technology"
DOI: 10.1002/crat.202300166
Abstract: This study investigates the structural, mechanical, electronic, magnetic, and thermoelectric properties of ZrMnX (X = As, Sb, Te) half Heusler alloys using spin‐polarized density functional theory (SPDFT) with WIEN2K code using full potential linearized augmented… read more here.
Keywords: structural mechanical; electronic magnetic; half heusler; mechanical electronic ... See more keywords
First‐Principles to Explore the Pressure on the Structural, Mechanical, Electronic Structure and Thermodynamic Properties of Nb2C
Sign Up to like & getrecommendations! Published in 2025 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.70040
Abstract: Nb2C has attracted particular attention in the field of elevated temperature, wear resistance, and corrosion resistance, owing to its unique physical and chemical properties. Currently, fewer efforts have been devoted to the exploration of its… read more here.
Keywords: structural mechanical; pressure structural; mechanical electronic; first principles ... See more keywords
Theoretical studies on the mechanical and electronic properties of 2D and 3D structures of Beryllium-Oxide graphene and graphene nanobud
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.01.083
Abstract: Abstract In the present study, ab initio-based density functional theory (DFT) calculations were used to determine the effects of certain phenomena that can occur in the synthesis of Beryllium-Oxide (BeO) few-layer sheets, such as various… read more here.
Keywords: mechanical electronic; graphene; beo graphene; beryllium oxide ... See more keywords
Systematic study on mechanical and electronic properties of ternary VAlN, TiAlN and WAlN systems by first-principles calculations
Sign Up to like & getrecommendations! Published in 2020 at "Ceramics International"
DOI: 10.1016/j.ceramint.2020.11.090
Abstract: ABSTRACT Transition-metal aluminium nitrides widely used as protective tool coatings are a class of materials with a combination of high hardness, outstanding wear resistance as well as good chemical stability. In this work, through a… read more here.
Keywords: phase; mechanical electronic; electronic properties; principles calculations ... See more keywords
First-principles study of the stability, mechanical, electronic and optical properties of Cd0.75Hg0.25Se
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2021.111164
Abstract: Abstract The effect of Hg doping on the stability, mechanical, electronic and optical properties of zinc-blende CdSe is investigated theoretically by first-principles calculations. The stability of Cd0.75Hg0.25Se has been confirmed based on our calculated results.… read more here.
Keywords: mechanical electronic; stability mechanical; cd0 75hg0; 75hg0 25se ... See more keywords
A first-principle study of the structural, mechanical, electronic and optical properties of vacancy-ordered double perovskite Cs2TeX6 (X = Cl, Br, I)
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137538
Abstract: Abstract In this work, the structural stability, mechanical, electronic and optical properties of vacancy-ordered double perovskites Cs2TeX6 (X = Cl, Br, I) were investigated by using first-principles calculations. Our calculated results show that these perovskite materials exhibit… read more here.
Keywords: ordered double; properties vacancy; optical properties; electronic optical ... See more keywords
Density functional theory calculations of the double gamma prime Ni3Ta phase under pressure: Structural, mechanical, and electronic properties
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2019.109248
Abstract: Abstract In this study, we investigated the structural, mechanical, and electronic properties of the γ′′-Ni3Ta (body-centered tetragonal structure) phase under various pressures using first-principles methods. The negative formation enthalpy indicated that γ′′-Ni3Ta is energetically stable… read more here.
Keywords: phase; density functional; mechanical electronic; electronic properties ... See more keywords
Strain induced anisotropic mechanical and electronic properties of 2D-SiC
Sign Up to like & getrecommendations! Published in 2018 at "Mechanics of Materials"
DOI: 10.1016/j.mechmat.2018.02.005
Abstract: Abstract A silicene derivative of the form SiC was thoroughly investigated on its behaviour with changes in stress varying from around 140 N/m to around 20 N/m and strain from −0.2 to 0.3. Uniaxial stress (both zigzag… read more here.
Keywords: anisotropic mechanical; mechanical electronic; electronic properties; stress ... 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, mechanical, and electronic properties of nanotubes based on buckled arsenene: A first-principles study
Sign Up to like & getrecommendations! Published in 2020 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2019.100791
Abstract: Abstract At present work, the structural, mechanical, and electronic properties of zigzag and armchair buckled arsenene nanotubes are investigated using density functional theory. All nanotubes are found to be stable by means of vibrational spectra… read more here.
Keywords: armchair; mechanical electronic; electronic properties; structural mechanical ... See more keywords
First-principles investigation of mechanical and electronic properties of tetragonal NbAl 3 under tension
Sign Up to like & getrecommendations! Published in 2018 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2018.03.016
Abstract: Abstract Using the density functional theory calculations, the mechanical and electronic properties of NbAl3 under different tensile loads were investigated. The calculated lattice parameters, elastic constants and mechanical properties (bulk modulus, shear modulus, Young's modulus,… read more here.
Keywords: mechanical electronic; electronic properties; tension; investigation mechanical ... See more keywords