Abstract

Structural transformation of transition-metal monopnictides and monochalcogenides from the NiAs type to the MnP type is studied microscopically by calculating matrix elements of the electron-lattice interaction on the basis of the electronic bands obtained by the self-consistent augmented-plane-wave (APW) method. From the results of the calculation we can explain why a structural phase transition from the NiAs type to the MnP type occurs in MnAs, CrAs and VS but not in MnSb, CrSb and TiSe.

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