Konu "Density functional theory" için Fakülteler listeleme
Toplam kayıt 3, listelenen: 1-3
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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 ... -
New predicted two-dimensional MXenes and their structural, electronic and lattice dynamical properties
(Pergamon-Elsevier Science Ltd, 2019)MXenes, transition metal carbides and nitrides, are a bourgeoning class of two-dimensional (2D) materials due to their tunable electronic and magnetic structures, rich surface chemistry and thermal stability. Here, we ... -
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 ...