Semiempirical Hartree-Fock calculations for pure and Li-doped KTaO3

被引：70

作者：

Eglitis, RI ^{[1
]}

Postnikov, AV ^{[1
]}

Borstel, G ^{[1
]}

机构：

[1] LATVIAN STATE UNIV,INST SOLID STATE PHYS,LV-1063 RIGA,LATVIA

来源：

PHYSICAL REVIEW B | 1997年 / 55卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.55.12976

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In an extension of our previous study of KNbO3 by the semiempirical Hartree-Fock method we present parametrization and total-energy results for nonferroelectric KTaO3 as a purl crystal (concentrating on the frozen phonon calculations! and that with Li impurities. The magnitudes of off-center Li displacements and the relaxation energies related to reorientation of Li are calculated and compared with experimental estimates and earlier calculation results. The spatial extent of lattice relaxation around Li impurities and contributions from different neighbors to the relaxation energy are discussed.

引用

页码：12976 / 12981

页数：6

共 38 条

[1] CONDENSATION OF RANDOM-SITE ELECTRIC DIPOLES - LI IN KTAO3 [J].

BORSA, F ;

HOCHLI, UT ;

VANDERKLINK, JJ ;

RYTZ, D .

PHYSICAL REVIEW LETTERS, 1980, 45 (23) :1884-1887

[2] COMPUTER-SIMULATION OF TRANSLATIONAL AND ROTATIONAL-DYNAMICS IN LIKSO4 [J].

CHAPLOT, SL ;

RAO, KR .

PHYSICAL REVIEW B, 1987, 35 (18) :9771-9779

[3] Semiempirical Hartree-Fock calculations for KNbO3 [J].

Eglitis, RI ;

Postnikov, AV ;

Borstel, G .

PHYSICAL REVIEW B, 1996, 54 (04) :2421-2427

[4] ATOMISTIC SIMULATION STUDIES OF LIK OFF-CENTER DEFECTS IN KTAO3 .1. ISOLATED DEFECTS [J].

EXNER, M ;

CATLOW, CRA ;

DONNERBERG, H ;

SCHIRMER, OF .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (18) :3379-3387

[5] ELECTRIC-FIELD-INDUCED RAMAN SCATTERING IN SRTIO3 AND KTAO3 [J].

FLEURY, PA ;

WORLOCK, JM .

PHYSICAL REVIEW, 1968, 174 (02) :613-&

[6] ORIENTATIONAL GLASSES [J].

HOCHLI, UT ;

KNORR, K ;

LOIDL, A .

ADVANCES IN PHYSICS, 1990, 39 (05) :405-615

[7] CALCULATIONS OF THE GEOMETRY AND OPTICAL-PROPERTIES OF F-MG CENTERS AND DIMER (F-2-TYPE) CENTERS IN CORUNDUM CRYSTALS [J].

KOTOMIN, EA ;

STASHANS, A ;

KANTOROVICH, LN ;

LIFSHITZ, AI ;

POPOV, AI ;

TALE, IA ;

CALAIS, JL .

PHYSICAL REVIEW B, 1995, 51 (14) :8770-8778

[8] DEFECT STUDIES OF DOPED AND UNDOPED BARIUM-TITANATE USING COMPUTER-SIMULATION TECHNIQUES [J].

LEWIS, GV ;

CATLOW, CRA .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1986, 47 (01) :89-97

[9] ELASTIC-CONSTANTS AND PHONON FREQUENCIES OF SI CALCULATED BY A FAST FULL-POTENTIAL LINEAR-MUFFIN-TIN-ORBITAL METHOD [J].

METHFESSEL, M .

PHYSICAL REVIEW B, 1988, 38 (02) :1537-1540

[10] ELECTRONIC-STRUCTURE OF KNBO3 AND KTAO3 [J].

NEUMANN, T ;

BORSTEL, G ;

SCHARFSCHWERDT, C ;

NEUMANN, M .

PHYSICAL REVIEW B, 1992, 46 (17) :10623-10628

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