Abstract
Magnetic ternary alkali metal--manganese-based hydrides have recently been discovered. These hydrides show an antiferromagnetic order transition at low temperatures. We have investigated the electronic structure, chemical bonding, and magnetic moment of such materials, by means of the full-potential linear-augmented-plane-wave method. The corresponding isostructural manganese halide has been also considered. We found that these materials are all semiconductors that show common features in terms of chemical bonding. The estimate of the magnetic moment is consistent with the experimental observations, and indicates that the manganese compounds have a high-spin ground state.
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