Abstract
The electronic structure of the antiferomagnetic full Heusler alloys Ru2CrZ (Ge, Sn, Si) have been studied by first principal calculations using Full-Potential linearized Muffin Tin Orbital (FP-LMTO) method based on the generalized Gradient Approximation (GGA). It was shown that obtained equilibrium lattice parameters agree well with available experimental data. The influence of Z-elements on the electronic structure and magnetic properties of these compounds is analysed.
Highlights
The electronic structure of the antiferomagnetic full Heusler alloys Ru2CrZ (Ge, Sn, Si) have been studied by first principal calculations using Full-Potential linearized Muffin Tin Orbital (FP-LMTO) method based on the generalized Gradient Approximation (GGA)
As first-principle method we applied the FP-LMTO method [7, 8] as embedded in LmtART MStudio MindLab 7 code developed by S.Y Savrasov [8,9]
We assumed the functional of exchange and correlation (GGA) as proposed by Perdew Wang (PW) [10]
Summary
As first-principle method we applied the FP-LMTO method [7, 8] as embedded in LmtART MStudio MindLab 7 code developed by S.Y Savrasov [8,9]. The maximum value of angular momentum lmax = 6 is taken for wave function expansion inside the atomic spheres. The energy cut-off and the number of plane waves used in our calculations are, respectively: (80.70 Ry; 9204) for Ru2CrGe, (75.40Ry; 9204) for Ru2CrSn and (84.09Ry; 9204) for Ru2rSi. In our study the magnetic unit cell being twice that of the unit cell used in crystallography (defined above) if the AFM phase is considered. The magnetic moments on the atoms are ferromagnetically coupled on the (111) planes and antiferromagnetically coupled in adjacent planes. This arrangement (AFM type II) has been revealed experimentally for Ru2CrGe [6]
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