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• W2091873054 abstract "Using first-principles total-energy calculations, we have studied the structural and electronic properties of ScN in the rocksalt (sodium chloride), cesium chloride, nickel arsenide, zinc-blende, and wurtzite structures. Rocksalt is the calculated ground-state structure with $a=4.54mathrm{AA{}},$ ${B}_{0}=201mathrm{GPa}.$ Experimental values are $a=4.501mathrm{AA{}},$ ${B}_{0}=182ifmmodepmelsetextpmfi{}40mathrm{GPa}.$ There is an additional local minimum in the wurtzite structure. Its total energy is 0.34 eV/(unit formula) higher than the energy of the rocksalt structure. Since other group IIIA nitrides crystallize in the wurtzite structure, this result is important in the possible fabrication of Sc-IIIA-N alloys. At very high pressure, our calculations show the possibility of a phase transition from the NaCl to a metallic CsCl structure." @default.
• W2091873054 created "2016-06-24" @default.
• W2091873054 creator A5011552496 @default.
• W2091873054 date "2002-01-03" @default.
• W2091873054 modified "2023-09-30" @default.
• W2091873054 title "First-principles calculations of the ground-state properties and stability of ScN" @default.
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• W2091873054 doi "https://doi.org/10.1103/physrevb.65.045204" @default.
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