engleski

Density functional study of stability of high pressure phases in InP and InAs crystals

The sequence of high pressure phases in InP and InAs crystals was studied by density functional calculations. The transition from ambient pressure zinc-blende to rocksalt (NaCl) phase is of the first order and transitions pressures for crystals are in agreement with experiments. The high pressure phase transition from cubic NaCl phase to orthorhombic Cmcm phase in InP and InAs was studied by monitoring the pressure dependence of transversal acoustic (TA) phonon frequencies. Lattice dynamics calculations reveal that the rocksalt structure is unstable with respect to TA mode at a single point on the Brillouin zone boundary. The observed pressures of the phase transitions in structural measurements were reproduced more accurately then in previous calculations.

InP ; InAs ; density functional study ; high pressure

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