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The magnetic properties and electronic structure of ReSe2 with cationic defect under external strain are determined theoretically based on the density function theory.
The anisotropic Raman scattering and mobility cut-on rate of monolayer unique distorted-1T (1Td) ReS2 with external strain are determined theoretically based on the density function theory.
We perform first-principles based on the density function theory to investigate electronic and magnetic properties of 1T-HfS2 monolayer with biaxial tensile strain and compressive strain.
The first-principles calculations were carried out based on the density function theory (DFT) [37] and the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) [38].
The first-principles calculation was carried out based on the density function theory (DFT) and the Perdew-Burke-Eznerhof generalized gradient approximation (PBE-GGA) [28, 29].
The band structure, density of states and optical properties of zinc-blende GaN are calculated systematically by using the first-principles plane-wave pseudopotential method, based on the density function theory.
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Based on the density functions in (9) and (10), the PDF of the in-phase and quadrature components of the signal Z are the same and given by [9]: f_{X}(x)=frac{m^{m/2}|x|^{m-1}}expleft -frac{mx^{2}2)}expleft -frac{mx^{2}}{Omega}right),,,,, -infty
By application of the Tight-binding method based on the density functional theory for molecular potential functions, it is possible to analyze and optimize the nucleation and layer growth mechanisms of elementary layer substrate systems.
Based on the density functional theory and nonequilibrium Green's function method, we investigate the electronic structures and thermal spin transport properties of Christmas-tree silicene nanoribbons (CSiNRs).
The suitability of two different random fields of porosity, based on the probability density function (PDF) and the ellipsoidal autocorrelation function (EAF) methods, are investigated, respectively, in simulating the distribution of porosity in cement mortar.
To identify the location and extent of GRRs, we used the kernel density estimation, a non-parametric technique based on the kernel density function [ 88].
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