Abstract
Recently in iron free arsenide compound CaCo2As2 a 7(1)% of vacancies on the Co sites was detected (Quirinale D G et al 2013 Phys. Rev. B 88 174420). Here we report the investigation of electronic structure and magnetic properties of CaCo1.86As2 within the coherent potential approximation (CPA). First, the CPA calculations are performed on the base of the local spin density approximation. Second, the possible role of Coulomb correlations is checked within the CPA scheme developed recently for strongly correlated systems. Then the spin–orbit coupling, which could be essential for Co, is also taken into account within the CPA calculation. The A type antiferromagnetic ground state and the value of magnetic moment obtained within the CPA approximation are in good agreement with experiment.
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