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Ab-initio Calculation of High Pressure Phases in InP and InAs Crystals (CROSBI ID 549818)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa

Gupta, S. K., Jha, P. K., Kirin, Davor, Lukačević, Igor Ab-initio Calculation of High Pressure Phases in InP and InAs Crystals // Book of Abstracts / Gebauer, R. ; Mauri, F. ; Vanderbilt D. (ur.). Trst: International Centre for Theoretical Physics (ICTP), 2009. str. 72-72

Podaci o odgovornosti

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

engleski

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

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.

high pressure phases ; InP ; InAs ; density functional theory

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Podaci o prilogu

72-72.

2009.

objavljeno

Podaci o matičnoj publikaciji

Book of Abstracts

Gebauer, R. ; Mauri, F. ; Vanderbilt D.

Trst: International Centre for Theoretical Physics (ICTP)

Podaci o skupu

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

poster

08.01.2009-10.01.2009

Trst, Italija

Povezanost rada

Fizika