Abstract
Abstract
Half-metallic ferromagnetic (HM FM) materials with sizeable HM-gap have grabbed a lot of attention as they provide high spin-filtering and reduce the spin-flipping, which are necessary parameters for the manufacturing of magnetic memory devices. Herein, the effect of 3d transition metals (TM = Ti, V, Mn, and Fe) doping at Cr site on the electronic and magnetic properties of full-Heusler Co2CrAl compound is investigated utilizing ab-initio calculations. The negative formation energies for all doped systems confirm their structural stability at ambient pressure. Our results revealed that undoped and all the TM-doped systems exhibit a stable HM FM state. The Cr d
yz
and
d
3
z
2
−
r
2
orbitals are mainly responsible for conductivity in the spin-majority channel with a small contribution from d
xy
/
d
x
2
−
y
2
states in each case. It is also found the admixture of t
2g
and e
g
characteristics of TM ions in the spin-magnetization density iso-surfaces, where magnetism is discussed by analyzing the electronic spin state configurations. Moreover, it is found that half-metallicity in all systems is robust and can be preserved by the compression/elongation of the unit cell volume up to 10%. Finally, the Bader charge analysis exhibits that all the motifs contain a mixture of covalent and ionic characteristics. Hence, the present work suggests that 3d TM-doped Co2CrAl structures are of great interest for the development of extremely capable data storage devices.
Funder
University of the Sargodha, Sargodha
National Natural Science Foundation of China
Tsinghua National Laboratory for Information Science and Technology
State Key Laboratory of Low-Dimensional Quantum Physics
Department of Physics, Tsinghua University, Beijing
Subject
Condensed Matter Physics,Mathematical Physics,Atomic and Molecular Physics, and Optics
Cited by
2 articles.
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