Abstract
The high pressure stability of CoSi, RuSi, RhSi, PdSi, OsSi, IrSi and PtSi was investigated by static first-principles calculations up to 300GPa at 0K. As found experimentally, at atmospheric pressure, CoSi, RuSi and OsSi were found to adopt the cubic ε-FeSi structure (P213) whereas RhSi, PdSi, IrSi and PtSi were found to adopt the orthorhombic MnP (Pnma) structure. At high pressure, CoSi, RuSi and OsSi show a phase transition to the CsCl structure (Pm3¯m) structure at 270GPa, 7GPa and 6GPa respectively. RhSi and IrSi were found to transform to an ε-FeSi structure at 10GPa and 25GPa. For PdSi and PtSi, a transformation from the MnP structure to the tetragonal CuTi structure (P4/nmm) occurs at 13GPa and 20GPa. The pressure dependence of the electronic density of states reveals that RuSi and OsSi are semiconductors in the ε-FeSi structure and become metallic in the CsCl structure. RhSi and IrSi are metals in the MnP structure and become semimetals in their high pressure ε-FeSi form. CoSi in the ε-FeSi configuration is a semimetal. PdSi and PtSi remain metallic throughout up to 300GPa.
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