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Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

✍ Scribed by Liu, Li; Wei, Jian-Jun; An, Xin-You; Wang, Xue-Min; Liu, Hui-Na; Wu, Wei-Dong


Book ID
125492884
Publisher
IOP Publishing
Year
2011
Tongue
English
Weight
316 KB
Volume
20
Category
Article
ISSN
1674-1056

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## Abstract The thermodynamic properties of 76 polychlorinated dihydrophezines (PCDPs) in the gaseous state at 298.15 K and 101.325 kPa, have been calculated using the density functional theory (the BHANDHLYP/6‐31G\*) with Gaussian 03 program. Based on these data, the isodesmic reactions were desig