Self-consistent band structure calculation of chromium: pressure influence

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Abstract
The band structures of both paramagnetic and antiferromagnetic phases were calculated in the framework of local density (or spin density) approximations of the exchange-correlation potential. In order to compute the antiferromagnetic phase of Cr the perfect nesting model was assumed. These calculations were performed as a function of the lattice parameter and also self-consistently using the linear hybridised KKR method. The ground-state and quasi-particle properties are discussed in comparison with the suitable experimental data. The pressure dependence of the magnetic moment, the nesting wave vector, the antiferromagnetic gap and the Fermi surface extremal cross sections are also discussed.