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Toplam kayıt 16, listelenen: 11-16
Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures
(Elsevier, 2020)
In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these ...
Thermophysical properties of ?-Pu2O3: A new potential model
(American Institute of Physics Inc., 2013)
?-Pu 2 O 3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into ?-Pu 2 O 3 and PuO 2 which are in the form of layers one on another [1]. Here we have ...
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 ...
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 ...