TY - JOUR
T1 - Density functional theory study on the magneto-electronic, mechanical, thermal, and transport properties of a novel Co2VGa0.5Al0.5 quaternary Heusler alloy
AU - Bentouaf, Ali
AU - Naceur, Younes
AU - Rached, Habib
AU - Belhadj, Mohammed El Amine
AU - Aissa, Brahim
N1 - Publisher Copyright:
© 2022, Qatar University and Springer Nature Switzerland AG.
PY - 2022/12
Y1 - 2022/12
N2 - In this paper, we report on a theoretical study of the structural and electro-magnetic properties of the Co2VGa0.5Al0.5 quaternary full Heusler compound, within a full-potential linearized augmented-plane wave method, based on Wien2k code. Using the generalized gradient approximations (GGA) and GGA + U (U: Hubbard parameter), the structural and magnetic parameters have been investigated, whereas for the electro-magnetic properties, we have employed the modified Becke–Johnson (mBJ) scheme. The band structures and density of states of Co2VGa0.5Al0.5 quaternary full Heusler compound have shown half-metallic, nearly half-metallic, and metallic characters, using GGA, mBJ, and GGA + U, respectively. The magnetic moment values obtained by GGA + U were found to be higher than those obtained by the other approaches. We also reported the thermal and transport properties throughout this study. This investigation clearly shows the importance of the correlated electron treatment for an accurate and precise description of this alloy and highlights it as a promising candidate for the spintronic applications.
AB - In this paper, we report on a theoretical study of the structural and electro-magnetic properties of the Co2VGa0.5Al0.5 quaternary full Heusler compound, within a full-potential linearized augmented-plane wave method, based on Wien2k code. Using the generalized gradient approximations (GGA) and GGA + U (U: Hubbard parameter), the structural and magnetic parameters have been investigated, whereas for the electro-magnetic properties, we have employed the modified Becke–Johnson (mBJ) scheme. The band structures and density of states of Co2VGa0.5Al0.5 quaternary full Heusler compound have shown half-metallic, nearly half-metallic, and metallic characters, using GGA, mBJ, and GGA + U, respectively. The magnetic moment values obtained by GGA + U were found to be higher than those obtained by the other approaches. We also reported the thermal and transport properties throughout this study. This investigation clearly shows the importance of the correlated electron treatment for an accurate and precise description of this alloy and highlights it as a promising candidate for the spintronic applications.
KW - DFT
KW - Electronic properties
KW - Half-metallic
KW - Heusler Alloy
KW - Spintronic
UR - http://www.scopus.com/inward/record.url?scp=85131575925&partnerID=8YFLogxK
U2 - 10.1007/s42247-022-00393-9
DO - 10.1007/s42247-022-00393-9
M3 - Article
AN - SCOPUS:85131575925
SN - 2522-5731
VL - 5
SP - 1819
EP - 1830
JO - Emergent Materials
JF - Emergent Materials
IS - 6
ER -