First-principles calculations of K2SeO4 dielectrics

被引：0
|
作者：
Caracas, R [1 ]
Gonze, X [1 ]
机构：
[1] Catholic Univ Louvain, Unite PhysicoChim & Phys Mat, B-1348 Louvain, Belgium
来源：
FUNDAMENTAL PHYSICS OF FERROELECTRICS 2003 | 2003年 / 677卷
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D O I：
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中图分类号：
T [工业技术];
学科分类号：
08 ;
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.
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页码：186 / 195
页数：10
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