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Pressure‐induced phase transition in ErH 3
Author(s) -
Moysés Araújo C.,
Ferreira da Silva Antonio,
Ahuja R.
Publication year - 2004
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.200405211
Subject(s) - phase transition , ab initio , chemistry , ab initio quantum chemistry methods , phase (matter) , electronic structure , transition metal , thermodynamics , metal–insulator transition , condensed matter physics , materials science , computational chemistry , metal , molecule , physics , biochemistry , organic chemistry , catalysis
The pressure‐induced structural phase transition in ErH 3 is investigated using ab initio calculations. The electronic structure is calculated using the projected augmented wave (PAW) method and the transition pressure is obtained by fitting the energy–volume set to the Murnaghan equation of states. A structural phase transformation has been found accompanied by an insulator–metal transition at 17.0 GPa in good agreement with experimental findings. A similar phase transition is also predicted for GdH 3 . (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)