Simplified method for fully relativistic spin-polarized density-functional calculations

1989 ◽  
Vol 40 (18) ◽  
pp. 12105-12110 ◽  
Author(s):  
Pietro Cortona
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Relativistic Spin ◽  
Spin Polarized ◽  
Simplified Method

Ab Initio Investigation of a CoFeB/MgO/CoFeB Interface

2006 ◽  
Vol 961 ◽  
Author(s):  
Helder Sousa Domingos ◽  
José Julio Martins
Keyword(s):  
Ab Initio ◽  
Interfacial Energy ◽  
Density Functional Calculations ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Polarized ◽  
Comparative Measure

ABSTRACTWe have carried out density functional calculations on a CoFeB/MgO/CoFeB interface with amorphous electrodes. The interface was shown to be stable with 4 mono-layers (ML) and to contain spin-polarized metal-oxigen bonds at the interface. The interfacial energy was estimated, to be used as a comparative measure of stability. In addition, the exchange-coupling indicated a favouring of the anti-paralell magnetization configuration with respect to the paralell for 4 ML.

Electronic Structure for Europium Chalcogenides with Modified Becke–Johnson Potential Plus an On-Site Coulomb U (mBJ+U)

SPIN ◽  
2018 ◽  
Vol 08 (04) ◽  
pp. 1850015
Author(s):  
S. Belhachi
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Full Potential ◽  
Semiconducting Materials ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Relativistic Spin ◽  
Spin Polarized ◽  
Experimental Values ◽  
Linearized Augmented Plane Wave

The full potential linearized-augmented-plane-wave (FP-LAPW) method is generalized to a case of an all-electron fully-relativistic spin-polarized self-consistent band calculation based on the relativistic spin-density functional theory and the modified Becke–Johnson potential (TB-mBJ) plus an on-site coulomb U employed for greater generation of the band gap. The results show that these materials are semiconducting materials. The indirect energy gap obtained in this calculation is 1.63[Formula: see text]eV, 1.79[Formula: see text]eV and 1.96[Formula: see text]eV for EuS, EuSe and EuTe, respectively. It is clear from the plots that LSDA[Formula: see text][Formula: see text][Formula: see text]U is a poor technique for the calculation of the band gaps of chalcogenides (EuX). The calculated results for EuX (S, Se and Te) by mBJ[Formula: see text][Formula: see text][Formula: see text]U are in good agreement with the experimental values as compared to the other calculated results.

Optical spectra of monolayer MoS2 from spin-polarized all electrons density-functional calculations

Optik ◽  
2020 ◽  
Vol 222 ◽  
pp. 165477
Author(s):  
Asma Bouarissa ◽  
Ahmed Gueddim ◽  
Nadir Bouarissa ◽  
Hager Maghraoui-Meherzi
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Optical Spectra ◽  
Monolayer Mos2 ◽  
Spin Polarized

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
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