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The structural, electronic and vibrational properties of the ordered-vacancy compound CdIn 2 Te 4 have been studied theoretically in three phases. They are the tetragonal I4̄ and I4̄2m phases, and a potential high-pressure Fd3̄m phase. We found that: (i) the I4̄ and I4̄2m phases were virtually identical in total energy; (ii) a high pressure phase transition from either tetragonal phase...
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