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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 ...
Structural, electronic, elastic and vibrational properties of BiAlO3: A first principles study
(Elsevier Science Sa, 2013)
We present a study of the structural, electronic, elastic and vibrational properties of the rhombohedral BiAlO3 structure within the local density approximation of density functional theory using norm-conserving pseudopotentials. ...
Computational study of mechanical stability and phonon properties of MXenes Mo2ScC2T2(T = O and F): 2D materials
(American Institute of Physics, 2021)
The structural, electronic, elastic, and phonon properties of pristine Mo2ScC2 and surface terminated Mo2ScC2T2 (T = O and F) were investigated by employing density functional theory calculations. Generalized gradient ...
Stability and Anisotropic Elastic Properties of a Hexagonal δ-WN Compound
(Springer, 2022)
In this work, we have examined the structural, phonon and anisotropic elastic properties of a hexagonal δ-WN compound via density functional theory. The obtained structural parameters and mechanical properties are in ...
Physical insights on the ultralow thermal conductivity of Ag8XSe6 (X = Si, Ge, and Sn)
(2022)
We have investigated the origins of ultralow thermal conductivity behavior in Ag8XSe6 (X = Si, Ge, and Sn) argyrodites compounds in orthorhombic Pmn21 structure by exploring mechanical and lattice dynamical properties using ...
