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• W1966945583 abstract "The electronic structure, the charge density and the total energy of AlP in the zincblende (B3), rocksalt (B1), nickelarsenide (B81), β-tin (A5) and tungstencarbide (Bh) structures are studied using first-principles self-consistent local-density calculations in a plane wave basis employing soft non-local pseudopotentials. Similar to AlAs upon applying pressure, AlP transforms to the metallic nickelarsenide structure at a calculated pressure of 8.3 GPa, to be compared with a recent experimental value of 9.5±5. GPa. The volume reduction at the transformation is calculated to be 20.5% (experimental value 17.%). The equilibrium lattice constant of the nickelarsenide structure is found to be a = 3.584 Å and c = 5.747 Å. From this structure no transformation appears to be possible to the rocksalt or tungstencarbide structures but there is a further transition to the β-tin structure at 199.8 GPa." @default.
• W1966945583 created "2016-06-24" @default.
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• W1966945583 date "1995-07-01" @default.
• W1966945583 modified "2023-09-23" @default.
• W1966945583 title "High pressure phase transitions in aluminum phosphide" @default.
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• W1966945583 doi "https://doi.org/10.1016/0038-1098(95)00246-4" @default.
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