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

Autori
Lukačević, Igor ; Kirin, Davor ; Jha, Prafullaj K. ; Gupta, Sanjeev K.

Izvornik
Physica status solidi. B, Basic research (0370-1972) 247 (2010), 2; 273-277

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
InP ; InAs ; density functional study ; high pressure

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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