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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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