Pressure dependence of half metallic behavior of Co2VZ (Z=Si, Ge)-An ab initio Study

2014 ◽  
Author(s):  
K. Seema ◽  
Ranjan Kumar
Keyword(s):  
Ab Initio ◽  
Pressure Dependence ◽  
Ab Initio Study ◽  
Metallic Behavior ◽  
Half Metallic

scholarly journals Ab Initio study of half-metallic feature and electronic structure of A2FeMoO6 (A=Ba,Ca) magnetic system

2006 ◽  
Vol 36 (3b) ◽  
pp. 1101-1104 ◽  
Author(s):  
C. M. Bonilla ◽  
D. A. Landínez Téllez ◽  
J. Arbey Rodríguez Martínez ◽  
J. Roa-Rojas
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Magnetic System ◽  
Ab Initio Study ◽  
Half Metallic

Ab-initio prediction of structural, electronic and magnetic properties of Hexafluoromanganete(IV) complexes

2018 ◽  
Vol 32 (24) ◽  
pp. 1850270 ◽  
Author(s):  
M. Faizan ◽  
S. H. Khan ◽  
A. Khan ◽  
A. Laref ◽  
G. Murtaza
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Correlation Energy ◽  
Electronic Band Structure ◽  
Wide Bandgap ◽  
Energy Bands ◽  
Electronic Band ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Exchange Correlation

In this work, detailed electronic structure calculations of alkali metal fluorides A2MnF6 (A = K, Rb, Cs) have been performed using ab-initio calculating techniques based on density functional theory (DFT). We applied different exchange correlation functionals, namely Wu–Cohen generalized gradient approximation (WC-GGA), modified Becke Johnson potential (mBJ) and GGA plus Hubbard U method in order to treat the exchange correlation energy. The calculated lattice constants are found in excellent agreement with earlier experimental results. The electronic band structure and density of states show that Cs2MnF6 is half metallic, exhibiting semiconductivity in spin up direction and metallic behavior in spin down direction. The compounds, K2MnF6 and Rb2MnF6, are predicted as wide bandgap materials. The DFT + U method gives quite accurate results of the electronic bandgap as compared with other approximations. The states Mn-3d and F-2p contribute largely to the conduction and valence energy bands. Additionally, magnetic calculations reveal strong ferromagnetic nature of these compounds. The half-metallic nature along with ferromagnetism make Cs2MnF6 a promising candidate for future applications in spintronics. Furthermore, the wide bandgap observed in K2MnF6 and Rb2MnF6 indicate their utility for light-emitting diodes (LEDs) transparent lenses and optical coatings.

Half-Metallic Ferromagnetism in New Half-Heusler Compounds: an Ab Initio Study of CrTiX (X = Si, Ge, Sn, Pb)

2016 ◽  
Vol 29 (4) ◽  
pp. 931-938 ◽  
Author(s):  
M. Atif Sattar ◽  
Muhammad Rashid ◽  
M. Nasir Rasool ◽  
Asif Mahmood ◽  
M. Raza Hashmi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Heusler Compounds ◽  
Ab Initio Study ◽  
Half Metallic ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism
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