A First Principle Calculation of Full-Heusler Alloy Co₂TiAl: LSDA+𝑈 Method

Table 2

The calculated partial and total magnetic moments versus 𝑈 values.

Coulomb repulsion	Magnetic moment 𝜇𝐵 of Co2TiAl				Energy gap 𝐸𝑔 (eV)
(𝑈) Ry	𝑀Co	𝑀Ti	𝑀Al	𝑀tot
0.000	0.761	−0.316	−0.031	0.999	0.40
0.100	1.061	−0.714	−0.064	0.999	0.84
0.200	1.71625	−0.939	−0.043	2.150	0.50
𝑈Co=0.290; 𝑈Ti=0.053	1.579	−0.585	−0.057	2.258	0.32