Naslov
Ab-initio Calculation of High Pressure Phases in InP and InAs Crystals

Autori
Gupta, S. K., Jha, P. K., Kirin, Davor, Lukačević, Igor

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstracts / Gebauer, R. ; Mauri, F. ; Vanderbilt D. - Trst : International Centre for Theoretical Physics (ICTP), 2009, 72-72

Skup
14th International Workshop on computational Physics and Materials Science: Total Energy and Force Methods

Mjesto i datum
Trst, Italija, 08.01.2009. - 10.01.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
high pressure phases ; InP ; InAs ; density functional theory

Sažetak
The sequence of high pressure phases in two III-V semiconducting compound InP and InAs is reported by density functional theoretical calculations. The transition from zero pressure zinc blend phase to its high pressure NaCl phase is 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 is studied by monitoring the pressure dependence of TA phonon frequencies. The lattice dynamics calculations reveal that the rocksalt structure is unstable with respect to transversal acoustic mode at the Brillouin zone boundary.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA