Abstract
Abstract We investigate the electronic structures of the cubic and tetragonal phases of Sr 2 MgWO 6 . Calculated electronic structures show that the two phases are both wide indirect band gap semiconductors. Our phonon calculations indicate that the structural phase transition from cubic to tetragonal phase is because the phonon frequencies of Γ 4 + modes become imaginary. Our variable cell-shape relaxation results imply that a symmetry-allowed intermediate trigonal phase could be realized.
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