Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04397-2
Abstract: Solar-assisted water splitting using photoelectrochemical cells (PECs) is one of the promising ways for the production of hydrogen to store renewable energy. Semiconducting materials are used as a key factor which controls the overall energy… read more here.
Keywords: structural elastic; electronic vibrational; properties mrh2o4; elastic electronic ... See more keywords
Ground State Structural, Elastic, Electronic Properties and Pressure-Induced Structural Phase Transition of XCoSb (X = Sc, Ti, V, Cr and Mn)
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-020-05421-5
Abstract: The structural, elastic and electronic properties of XCoSb along with the impact of pressure on the structure of the compounds are discussed in this paper. Calculations have been carried out using the pseudopotential plane wave… read more here.
Keywords: structural elastic; phase transition; electronic properties; elastic electronic ... See more keywords
Structural and elastic properties of nickel–zinc ferrite nano-particles doped with lithium
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the Brazilian Society of Mechanical Sciences and Engineering"
DOI: 10.1007/s40430-018-1164-y
Abstract: The X-ray and Fourier transform infrared (FTIR) spectroscopy are used to studying the structural and elastic properties of Ni-Zn ferrite doped lithium according to the chemical formula Ni1−xZnx−2yLiyFe2+yO4, where (0 ≤ x ≤ 0.5) and (y = 0, 0.01, 0.02, 0.03, and 0.04) which preparation by sol–gel… read more here.
Keywords: structural elastic; zinc ferrite; properties nickel; nickel zinc ... See more keywords
DFT study of the role of N- and B-doping on structural, elastic and electronic properties of α-, β- and γ-graphyne
Sign Up to like & getrecommendations! Published in 2017 at "Carbon"
DOI: 10.1016/j.carbon.2016.12.026
Abstract: The effects of N and B substitutional doping on α-, β- and γ-graphyne structures have been systematically considered by means of spin-polarized DFT calculations. The study is focused on describing the main changes that doping… read more here.
Keywords: structural elastic; electronic properties; dft study; elastic electronic ... See more keywords
Structural, elastic and optoelectronic properties of the hydrogen based perovskite compounds: Ab-initio study
Sign Up to like & getrecommendations! Published in 2018 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2017.11.021
Abstract: Abstract The structural, elastic, electronic and optical properties of the cubic CaMH3 (M=Ni and Pd) compounds are investigated using first principle calculations based on the density functional theory (DFT) as implemented in the Wien2k code.… read more here.
Keywords: structural elastic; optoelectronic properties; optoelectronic; properties hydrogen ... See more keywords
First-principles study of structural, elastic, electronic, thermodynamic and optical properties of Sc3SnX (X = B, C)
Sign Up to like & getrecommendations! Published in 2017 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2017.09.001
Abstract: Abstract We have calculated the structural, elastic, electronic, thermodynamic and optical properties of Sc3SnX (X = B, C) using first-principles density functional theory (DFT). The optimized structural parameters are found to be in good agreement with the… read more here.
Keywords: structural elastic; thermodynamic optical; optical properties; elastic 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
Theoretical study of structural, elastic and thermodynamic properties of Cu2MgSnX4 (X = S, Se and Te) quaternary compounds
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DOI: 10.1016/j.cocom.2018.e00339
Abstract: Abstract A theoretical study of structural and elastic properties of Cu2MgSnSe4(CMTSe) and Cu2MgSnTe4 (CMTTe) compounds in stannite (ST), kesterite (KS), primitive-mixed CuAu (PMCA) and Wurtzite-Stannite (WS) structures is presented, by using the functional density theory… read more here.
Keywords: theoretical study; study structural; structural elastic; elastic thermodynamic ... See more keywords
Structural, elastic and optoelectronic characteristics of Be Zn1−S, Be Zn1−Se and Be Zn1−Te alloys-a density functional based FP-LAPW study
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00384
Abstract: Abstract Structural, elastic and optoelectronic features of BexZn1−xS, BexZn1−xSe and BexZn1−xTe alloys are computed employing DFT based FP-LAPW approach. Structural features with WC-GGA functional show that lattice constant decrease and bulk modulus increase nonlinearly with… read more here.
Keywords: system; based lapw; structural elastic; zn1 zn1 ... See more keywords
Structural, elastic, vibrational and electronic properties of amorphous Sm2O3 from Ab Initio calculations
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.109119
Abstract: Abstract Rare earth oxides have shown great promise in a variety of applications in their own right, and as the building blocks of complex oxides. A great deal of recent interest has been focused on… read more here.
Keywords: properties amorphous; structural elastic; electronic properties; elastic vibrational ... See more keywords
First-principles investigation on the structural, elastic and electronic properties and mechanism on the photocatalytic properties for SrNbO3 and Sr0.97NbO3
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2017.08.030
Abstract: Abstract The structural, elastic and electronic properties of perfect SrNbO3 and defective Sr0.97NbO3 are investigated by employing the plane-wave pseudopotentials methods based on density functional theory (DFT). The photocatalytic activity is also discussed for both… read more here.
Keywords: structural elastic; srnbo3 sr0; sr0 97nbo3; electronic properties ... See more keywords