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GaS and InSe equations of state from single crystal diffraction
Author(s) -
PellicerPorres J.,
MachadoCharry E.,
Segura A.,
Gilliland S.,
Canadell E.,
Ordejón P.,
Polian A.,
Munsch P.,
Chevy A.,
Guignot N.
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200672561
Subject(s) - diffraction , gas phase , equation of state , crystallography , phase transition , chemistry , ab initio , state (computer science) , single crystal , order (exchange) , ab initio quantum chemistry methods , x ray crystallography , materials science , analytical chemistry (journal) , thermodynamics , physics , molecule , optics , mathematics , algorithm , economics , chromatography , organic chemistry , finance
We have performed single crystal angle dispersive X‐ray diffraction at high pressure in order to investigate the GaS and InSe equations of state. We situate the transition from β‐GaS to GaS‐II at 2.7 ± 0.3 GPa. In the InSe experiment we locate the beginning of the phase transition at 7.6 ± 0.6 GPa. The equations of state of β‐GaS ( V 0 = 43.27 ± 0.06 Å 3 , B = 37 ± 2 GPa, B ′ = 5.2), GaS‐II ( V 0 = 42.4 ± 0.2 Å 3 , B = 50 ± 3 GPa and B ′ = 4.3 ± 0.3) and γ‐InSe ( V 0 = 58.4 ± 0.2 Å 3 , B = 24 ± 3 GPa and B ′ = 8.6 ± 0.8) are discussed and compared with the results of an ab‐initio calculation. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)