Konu "Ab initio calculations" için listeleme
Toplam kayıt 3, listelenen: 1-3
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Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb)
(Institute of Physics, 2023)The present research utilizes ab initio computations to examine the thermodynamic, structural, and elastic characteristics of XAgO ternary oxides, where X signifies Li, Na, K, and Rb.The GGA-PBE and GGA-WC functionals were ... -
Ab initio predictions of the structural, electronic, optical, elastic, and thermoelectric properties of quasi-two-dimensional BaFZnP
(Elsevier, 2023)We studied the structural parameters, elasticity, electronic structure, linear optical spectra, and thermoelectric coefficients of quasi-two-dimensional BaFZnP using ab initio methods. The computed equilibrium coordinates ... -
Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework
(Institute of Physics, 2024)In this study, we employed the pseudopotential plane wave approach to examine the influence of the X atom (X = Be, Ca, or Sr) on the physical properties of isostructural chloroperovskites GaXCl3. The GGA-PBEsol functional ...
