Electronic and mechanical properties of silicene after nuclear transmutation doping with phosphorus
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Science"
DOI: 10.1007/s10853-020-04860-8
Abstract: The present work is aimed at studying the changes in the electronic and mechanical properties of silicene as a result of its doping with phosphorus. It is proposed to use modified silicene as the material… read more here.
Keywords: properties silicene; transmutation doping; electronic mechanical; doping phosphorus ... See more keywords
A DFT Study on Structural, Electronic Mechanical and Thermodynamic Properties of 5f-Electron System BaAmO3
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-017-4181-7
Abstract: The structural, electronic, mechanical and thermodynamic properties of the perovskite oxide BaAmO3 have been predicted using the full-potential linearized augmented plane wave (FP-LAPW) method. The equilibrium lattice constant, bulk modulus and pressure derivative were computed… read more here.
Keywords: thermodynamic properties; electronic mechanical; structural electronic; baamo3 ... See more keywords
First-principles investigation of structural, electronic and mechanical properties of some Dysprosium chalcogenides, DyX (X = S, Se and Te)
Sign Up to like & getrecommendations! Published in 2019 at "Indian Journal of Physics"
DOI: 10.1007/s12648-019-01564-x
Abstract: The structural, electronic and mechanical properties of heavy rare earth (DyX, X = S, Se and Te) chalcogenide compounds, which crystallize in B1 phase, have been investigated for the first time using FP-LAPW method within the framework… read more here.
Keywords: electronic mechanical; mechanical properties; first principles; structural electronic ... See more keywords
Study of structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound: DFT based calculations
Sign Up to like & getrecommendations! Published in 2018 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.04.001
Abstract: Abstract In this paper, we have study the structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound using density functional theory (DFT) with CASTEP code for the first time. The structural and… read more here.
Keywords: structural elastic; electronic mechanical; compound; elastic electronic ... See more keywords
WITHDRAWN: Vacancies effect on structural, electronic and mechanical properties of delafossite CuAlO2
Sign Up to like & getrecommendations! Published in 2020 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2020.e00530
Abstract: Abstract Delafossite-structured CuAlO2 materials with and without vacancy defects were investigated comparatively using the first principle calculation method. The method based on the density functional theory, has been carried out to search the systems’ ground… read more here.
Keywords: withdrawn vacancies; electronic mechanical; effect structural; vacancy ... See more keywords
First principles calculations of structural, electronic, mechanical and thermoelectric properties of cubic ATiO3 (A= Be, Mg, Ca, Sr and Ba) perovskite oxide
Sign Up to like & getrecommendations! Published in 2021 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2021.e00562
Abstract: Abstract First principle calculation was performed to investigate material properties such as structural, electronic, mechanical and thermoelectric of ATiO3 (Be, Mg, Ca, Sr or Ba) a perovskite based oxide within density functional theory. Calculations were… read more here.
Keywords: mechanical thermoelectric; electronic mechanical; structural electronic; atio3 perovskite ... See more keywords
The stability, electronic, mechanical and thermal properties of three novel superhard carbon crystals
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109758
Abstract: Abstract Three novel orthorhombic carbon crystals were designed and their stability, sound velocities, thermal conductivity and dynamically and mechanical properties were investigated. Density functional theory calculations show that the three carbon crystals are energetically stable… read more here.
Keywords: carbon; electronic mechanical; three novel; stability electronic ... See more keywords
Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.138054
Abstract: Abstract In this paper, we performed the first-principles calculations with DFT to study the optical, electronic, and mechanical properties, as well as the carrier effective mass of cubic BaBiO3, monoclinic BaBiO3, and the two trigonal… read more here.
Keywords: electronic mechanical; mechanical properties; study optical; babio3 ... See more keywords
The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.07.312
Abstract: Abstract By means of the first-principles calculations, the lattice parameters, electronic structures, phonon dispersions, and mechanical properties of the rare earth metal borocarbide YB 2 C have been theoretically investigated. The dynamically stability of the… read more here.
Keywords: electronic mechanical; mechanical properties; yb2c explored; tetragonal yb2c ... See more keywords
Electronic and mechanical property of high electron mobility semiconductor Bi2O2Se
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.06.120
Abstract: Abstract Using first-principles calculations combined with a semi-empirical van der Waals dispersion correction, we have investigated the structural, electronic and mechanical properties of Bi2O2Se. We predict that Bi2O2Se is a semiconductor with a band gap… read more here.
Keywords: electronic mechanical; semiconductor; high electron; property high ... See more keywords
A first principles investigation of W1-xMox (x=0–68.75 at.%) alloys: Structural, electronic, mechanical and thermal properties
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2020.154480
Abstract: Abstract Molybdenum (Mo) is becoming a focused addition in tungsten (W) while the influence mechanisms of Mo in W remain unclear. The structural, electronic, mechanical and thermal properties of W–Mo binary alloys are systematically studied… read more here.
Keywords: mechanical thermal; electronic mechanical; structural electronic; thermal properties ... See more keywords