Inducing half metallicity with alloying in Heusler Compound CoFeMnSb

Title
Inducing half metallicity with alloying in Heusler Compound CoFeMnSb
Authors
이승철Upendra KumarP V Sreenivasa ReddySatadeep Bhattacharjee
Keywords
CoFeMnSb Heuseler Compound; Density Functional Theory; Curie temperature; alloying effect; crystal orbital hamiltonian populations
Issue Date
2019-03
Publisher
Journal of physics, Condensed matter : an Institute of Physics journal
Citation
VOL 31-3357022019-9
Abstract
First principles studies were performed in order to find out the possibility of inducing halfmetallicity in Heusler Compound CoFeMnSb, by means of alloying it with 3d­transition metal elements. Proper alloying element is selected through the calculations of formation energies. These calculations were tested with different concentrations of alloying elements at different atomic sites. Among the selected transition metal elements Sc and Ti are proposed to be excellent alloying elements, particularly at Mn site. By using these alloying elements complete half metallic behaviour is obtained in CoFeMn0.25Sc0.75Sb, CoFeMn0.75Ti0.25Sb, CoFeMn0.625Ti0.375Sb, CoFeMn0.50Ti0.50Sb, CoFeMn0.25Ti0.75Sb and CoFeTiSb alloys. Shifting of Co– Fe d­states towards lower energy region leads to zero density of states at Fermi level for the spin minority channel. Alloying effects on the electronic structure and magnetization are discussed in details. Thermodynamical stability of these new alloys is a major part of this study. The Curie temperatures of CoFeMn0.25Sc0.75Sb and CoFeMn0.75Ti0.25Sb were found to be 324.5 K and 682 K; respectively, showing good candidature for spintronics applications. For understanding the bonding nature of the constituent atom of CoFeMnSb, crystal orbital Hamiltonian populations have been analysed.
URI
http://pubs.kist.re.kr/handle/201004/70803
ISSN
0953-8984
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