First‐principles calculations of K2SeO4dielectrics
作者:
Razvan Caracas,
Xavier Gonze,
期刊:
AIP Conference Proceedings
(AIP Available online 1903)
卷期:
Volume 677,
issue 1
页码: 186-195
ISSN:0094-243X
年代: 1903
DOI:10.1063/1.1609953
出版商: AIP
数据来源: AIP
摘要:
We study from first principles the groundstate properties of the high‐symmetry phases of K2SeO4: two ideal ordered high‐temperature hexagonal ones and an orthorhombic one. We analyze in detail the dielectric properties of these phases and discuss certain aspects of the zone‐center dynamical properties. © 2003 American Institute of Physics
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