Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 15, Issue 17, Pages 2625-2633Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/15/17/316
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We have studied the structural and electronic properties of YN in rock salt (sodium chloride), caesium chloride, zinc blende and wurtzite structures using first-principles total energy calculations. Rock salt is the calculated ground state structure with a = 4.93 Angstrom, B-0 = 157 GPa. The experimental lattice constant is a = 4.877 Angstrom. There is an additional local minimum in the wurtzite structure with total energy 0.28 eV/unit cell higher. At high pressure (similar to138 GPa), our calculations predict a phase transformation from a NaCl to a CsCl structure.
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