Spin‐polarized density functional calculations based on local scaling transformations

1991 ◽  
Vol 94 (4) ◽  
pp. 2910-2914 ◽  
Author(s):  
Toshikatsu Koga ◽  
Eugene S. Kryachko
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Local Scaling ◽  
Spin Polarized

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.

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

scholarly journals On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

Catalysts ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 312 ◽  
Author(s):  
Antonella Glisenti ◽  
Andrea Vittadini
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Catalytic Performance ◽  
Energy Profiles ◽  
High Concentrations ◽  
3D Impurities

The effects of modifying the composition of LaCoO3 on the catalytic activity are predicted by density functional calculations. Partially replacing La by Sr ions has benefical effects, causing a lowering of the formation energy of O vacancies. In contrast to that, doping at the Co site is less effective, as only 3d impurities heavier than Co are able to stabilize vacancies at high concentrations. The comparison of the energy profiles for CO oxidation of undoped and of Ni-, Cu-m and Zn-doped (La,Sr)CoO3(100) surface shows that Cu is most effective. However, the effects are less spectacular than in the SrTiO3 case, due to the different energetics for the formation of oxygen vacancies in the two hosts.

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