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First‐principles calculations of transition phase and thermodynamic properties of CdO
Author(s) -
Yao Liping,
Peng Feng,
Fu Hongzhi,
Cheng Xinlu
Publication year - 2008
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.200743509
Subject(s) - pseudopotential , thermodynamics , heat capacity , phase transition , debye model , ab initio , chemistry , density functional theory , debye , phase (matter) , specific heat , condensed matter physics , computational chemistry , physics , organic chemistry
The transition phase of CdO from NaCl‐type ( B 1) structure to CsCl‐type ( B 2) structure is investigated by ab initio plane‐wave pseudopotential density‐functional theory, and the thermodynamic properties of the B 1 and B 2 structures under high pressure and temperature are obtained through the quasiharmonic Debye model. The transition phase from B 1 structure to B 2 structure occurs at a pressure of 83.1 GPa, which agrees well with other calculated values. Moreover, the relationship of the relative volume V / V 0 , and the Debye temperature Θ and the heat capacity C V with the pressure P and temperature T are also successfully obtained. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)