Structural and electronic properties of MnSi under high pressure: A first-principles calculation

To explore the structure and phase stabilities of transition metal silicides under high pressure, we report a systematic study of the high-pressure structural evolution of MnSi using the CALYPSO structure searching method and first-principles calculations. A novel cubic Pm-3m-structured MnSi with a MnSi8 cube environment is uncovered. Upon increasing the pressure to 41.91 GPa, the cubic epsilon-FeSi-type MnSi transforms into a CsCl structure. Both the epsilon-FeSi and CsCl phases are shown to be mechanically and dynamically stable. The density of states, electron localization function and Bader charge analysis suggest that both phases of MnSi possess dominant covalent bonding character. (C) 2017 Elsevier B.V. All rights reserved.