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Toplam kayıt 25, listelenen: 21-25
Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties
(Royal Soc Chemistry, 2020)
Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic ...
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 ...