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

关键词：

D O I：

暂无

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.

引用

页码：186 / 195

页数：10

共 27 条

[1]

Aleksandrov K. S., 1993, Crystallography Reports, V38, P67

[2]

AXE JD, 1986, INCOMMENSURATE PHASE, P1

[3] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[4] A database of incommensurate phases [J].

Caracas, R .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2002, 35 :120-121

[5] HIGH-TEMPERATURE STRUCTURAL PHASE-TRANSITION OF K2SO4 AND K2SEO4 CRYSTALS STUDIED BY X-RAY-DIFFRACTION [J].

CHEN, TM ;

CHEN, RH .

JOURNAL OF SOLID STATE CHEMISTRY, 1994, 111 (02) :338-342

[6] EXPERIMENTAL STUDIES OF STRUCTURALLY INCOMMENSURATE CRYSTAL PHASES [J].

CUMMINS, HZ .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1990, 185 (5-6) :211-409

[7] BEHAVIOR OF OPTIC PHONONS IN THE COMMENSURATE AND INCOMMENSURATE PHASES OF POTASSIUM SELENATE [J].

ECHEGUT, P ;

GERVAIS, F ;

MASSA, NE .

PHYSICAL REVIEW B, 1986, 34 (01) :278-291

[8]

Ghosez P, 1998, PHYS REV B, V58, P6224, DOI 10.1103/PhysRevB.58.6224

[9] Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory [J].

Gonze, X ;

Lee, C .

PHYSICAL REVIEW B, 1997, 55 (16) :10355-10368

[10] First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. [J].

Gonze, X .

PHYSICAL REVIEW B, 1997, 55 (16) :10337-10354

← 1 2 3 →