Ara
Toplam kayıt 24, listelenen: 21-24
First - principles calculations on stability and mechanical properties of various ABO(3) and their alloys
(Elsevier Science Sa, 2018)
In this study, we perform first principle calculations based on density functional theory (DFT) to obtain the ground state structural, elastic and dielectric properties of various ABO(3) type ceramics and their {A(x)A'((1-x))}BO3 ...
NPT Simulation and Hypernetted-Chain Calculations of SrCl2
(Amer Inst Physics, 2013)
Transition to fast-ion conducting phase and liquid phase of SrCl2, was investigated the molecular dynamics simulation in constant pressure-temperature ensemble (NPT) and hypernetted-chain theory using the fully ionic rigid ...
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study
(Elsevier, 2021)
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles ...
Prediction of monoclinic single-layer Janus Ga2TeX (X = S and Se): Strong in-plane anisotropy
(Amer Physical Soc, 2021)
By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The ...