An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices Phi(N alpha) and Phi(S alpha) are intended to be the natural descriptors for the responses of the nuclei to ...
In this study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic response of KVSb half Heusler compound by implementing density functional theory (DFT) models in WIEN2k simulation package. The dynamic phase stability is computed in phase type I, II & III...
求翻译:All of the spin-polarized density functional theory calculations are performed using the DFT program DMol in Materials Studio, using a DFT semi-core pseudopotential with the GGA-PBE functional。是什么意思?待解决 悬赏分:1 - 离问题结束还有 All of the spin-polarized density functional theory ...
Spin-polarized density functional theory with the inclusion of on-site Coulomb correction(DFT+U)calculation is carried out to study the oxygen vacancy and ... HT Chen,JG Chang - 《Journal of Chemical Physics》 被引量: 59发表: 2010年 First-principles study of the perfect and vacancy defect ...
Spin-polarized density-functional theory (DFT) calculations shown in Fig.4were performed using planewaves and ultrasoft pseudopotentials, as implemented in the Quantum-ESPRESSO (QE)36package. The Perdew-Burke-Ernzerhof (PBE)37exchange-correlation functional was used throughout. The molecular junctions ...
Using density-functional theory, we investigate the electronic, magnetic, and hyperfine-interaction properties of the 112-type iron-pnictide compound $${\hbox {EuFeAs}}_2$$ , which is isostructural to the high-temperature iron-based superconductor $${\hb
In this Letter, we explore the spin-polarized transport properties of Mn@Au6 cluster by performing density functional theory (DFT) calculations in combination with the non-equilibrium Green’s function formalism. Show abstract Anchor position and donor/acceptor effects on transport properties in fused...
this NG should host a single spin ofS = 1/2 due to sublattice imbalance. Mean-field Hubbard model and spin-polarized density functional theory (SP-DFT) calculations also confirm the presence of one unpaired electron with enhanced spin density distribution at the right side (cf. Fig.1band...
The density functional theory (DFT) calculations were implemented in Vienna Ab initio Simulation Package48. DFT with generalized gradient approximation (GGA) provides accurate lattice constants in anatase TiO2, however, the band gap of anatase TiO2is underestimated by GGA25. In order to improve the ...
We present a density functional theory (DFT) investigation of magnetically frustrated Mn monolayers deposited on the triangular lattice of the Cu(111) surface. Noncollinear magnetic structures are treated on the basis of the vector spin-density formulation of the DFT. The spin-polarized scanning tunn...