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Significant Enhancement of Spin Polarization and Magnetism in the Surface State of Full‐Heusler Structural Cr 2 CoGa
Author(s) -
Zheng Anmin,
Tao Zhiming,
Gao Guoying,
Zheng Hepeng
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000037
Subject(s) - materials science , magnetism , condensed matter physics , spin polarization , density functional theory , spintronics , magnetic moment , fermi level , atom (system on chip) , thin film , heusler compound , ab initio , polarization (electrochemistry) , ab initio quantum chemistry methods , electron , ferromagnetism , nanotechnology , chemistry , computational chemistry , molecule , physics , quantum mechanics , organic chemistry , computer science , embedded system
For pristine full‐Heusler structural L2 1 ‐Cr 2 CoGa thin films, full‐potential ab initio density‐functional theory (DFT) simulations within the generalized gradient approximation (GGA) are used to investigate the structural stability, the electronic and magnetic properties of the two possible (001) surfaces. It is found that: 1) the spin polarization at the CoGa‐terminated (001) surface state decreases to 27% from 69% in bulk due to the screening of the p‐electrons of the nonmagnetic sp atom Ga at surface; 2) the spin polarization at the Cr 1 Cr 2 ‐terminated (001) surface state is remarkably increased to 92% owing to the much lower density of states of minority‐spin surface states at the Fermi level. Cr 1 (Cr 2 ) atomic magnetic moments at the Cr 1 Cr 2 ‐terminated (001) surface are greatly increased compared to bulk. Furthermore, it is unveiled that the Cr 1 Cr 2 ‐terminated (001) surface is more stable than the CoGa‐terminated (001) for the lower surface energy over the whole effective chemical potential. This surprising report indicates that the full‐Heusler structural L2 1 ‐type Cr 2 CoGa thin films are promising candidates for the next‐generation spintronic materials.