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First-principles investigation of the structural, dynamical, electronic, and elastic properties of WGe2 and W5Ge3
(Taylor and Francis Ltd., 2020)
We have investigated the structural, dynamical, elastic, and electronic properties of WGe2 and W5Ge3 compounds in different phases. We have considered the C11b (tetragonal, space group I4/mmm) and C23 (orthorhombic, space ...
Strong elastic anisotropy of low-dimensional ternary compounds: InXTe3 (X = Si, Ge)
(Springer, 2021)
The stability, anisotropic elastic behavior and electronic properties of trigonal In2Si2Te6, InSiTe3, In2Ge2Te6, and InGeTe3 compounds have been studied by first-principles calculations. The exchange-correlation energy of ...
Anisotropic mechanical properties of Tl4Ag18Te11 compound with low thermal conductivity
(Academic Press Inc., 2020)
The anisotropic mechanical properties of Tl4Ag18Te11 compound was investigated elaborately for the first time by using Density Functional Theory calculations with the Vienna Ab-initio Simulation Package in this work. ...
Phonon transport properties of NbCoSb compound
(Institute of Physics Publishing, 2020)
We present a first-principles study of the phonon transport properties of the Half-Heusler NbCoSb compound. The single crystal elastic constants have been calculated using the stress- strain method. The mechanical properties ...
Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se13: Ab-initio and Boltzmann transport theory
(Elsevier B.V., 2020)
The electronic, optical, thermoelectric, and dynamic properties of Pb 7 Bi 4 Se 13 have been investigated using first principles calculations. The existence of heavy elements, bismuth and lead, has required to consider the ...
Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data
(Elsevier, 2021)
The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily ...
Origin of low thermal conductivity in monolayer PbI2
(Elsevier Ltd, 2021)
The mechanical, dynamical, and thermodynamic properties of monolayer PbI2 were investigated comprehensively via first-principles calculations. The generalized gradient approximation was chosen for exchange-correlation ...
Enhanced hydrogen storage of a functional material: Hf2CF2 MXene with Li decoration
(Elsevier B.V., 2021)
In this paper, the hydrogen storage properties of the Li-decorated stable Hf2CF2 MXene layer, obtained by the exfoliation of Al from Hf2AlC and F-termination, are considered by using first-principles calculations based on ...
Revisiting the electronic structures and phonon properties of thermoelectric antimonide-tellurides: spin–orbit coupling induced gap ppening in ZrSbTe and HfSbTe
(MDPI AG, 2021)
We report theoretical studies based on density functional theory within spin-orbit coupling to explore electronic structures, lattice dynamical properties of ZrSbTe and HfSbTe. With spin−orbit coupling included, our findings ...
Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se13: Ab-initio and Boltzmann transport theory
(Elsevier B.V., 2020)
Elektronik , optik , termoelektrik ve dinamik özellikleri Pb 7 Bi 4 Se 13 olmuştur ilk ilkeleri hesaplamalar kullanılarak araştırılmıştır. Ağır elementlerin, bizmut ve kurşunun varlığı, spin-yörünge bağlantısının ikinci ...
