High-pressure structural, electronic and optical properties of KMgF3: A first-principles study

被引：23

作者：

Cui, Shouxin ^{[1
]}

Feng, Wenxia ^{[1
]}

Hu, Haiquan ^{[1
]}

Feng, Zhenbao ^{[1
]}

Wang, Yuanxu ^{[2
]}

机构：

[1] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Peoples R China

[2] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2009年 / 484卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

Electronic band structure; Optical properties; Equation of state; Elasticity; CRYSTAL-CHEMISTRY; REFRACTIVE-INDEX; SINGLE-CRYSTAL; PEROVSKITE; DEPENDENCE; ENERGY; SPECTRA; GROWTH;

D O I：

10.1016/j.jallcom.2009.05.005

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We theoretically study the structural, electronic and optical properties of KMgF3 by using the pseudopotential plane-wave method within the density-functional theory. The calculations show that KMgF3 is found to be indirect insulator in the pressure range 0-100GPa. The positive pressure derivative of the indirect band gap energy for KMgF3 is attributed to the absence of d occupations in the valence bands. There exists ionic interaction between the Mg-F and K-F bond with the analysis of the charge-density distribution. Our calculated equation of state (EOS) is well consistent with the recent experimental results. The refractive index increases with the hydrostatic pressure, which shows agreement with the available experimental results. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：597 / 600

页数：4

共 30 条

[1] Pressure dependence of the refractive index and electronic polarizability of LiF, MgF2 and CaF2 [J].

Balzaretti, NM ;

DaJornada, JAH .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1996, 57 (02) :179-182

[2] REFLECTION SPECTRA OF PEROVSKITES FROM 8EV TO 60EV [J].

BEAUMONT, JH ;

BOURDILLON, AJ ;

BORDAS, J .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1977, 10 (02) :333-341

[3] FINITE STRAIN ISOTHERM AND VELOCITIES FOR SINGLE-CRYSTAL AND POLYCRYSTALLINE NACL AT HIGH-PRESSURES AND 300-DEGREE-K [J].

BIRCH, F .

JOURNAL OF GEOPHYSICAL RESEARCH, 1978, 83 (NB3) :1257-1268

[4] The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3 [J].

Chakhmouradian, AR ;

Ross, K ;

Mitchell, RH ;

Swainson, I .

PHYSICS AND CHEMISTRY OF MINERALS, 2001, 28 (04) :277-284

[5] Growth of pure and doped KMgF3 single crystals [J].

Darabont, A ;

Neamtu, C ;

Farcas, SI ;

Borodi, G .

JOURNAL OF CRYSTAL GROWTH, 1996, 169 (01) :89-93

[6]

Frantsevich I.N., 1983, ELASTIC CONSTANTS EL

[7]

Fukuda T, 2001, OPTO-ELECTRON REV, V9, P109

[8] THEORETICAL-STUDY OF THE ELECTRONIC-STRUCTURE AND 3D-]NL EXCITATIONS FOR KMGF3-FE-2+ AND KMGF3-V-2+ CRYSTALS [J].

HEATON, RA ;

LIN, CC .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1985, 18 (16) :3211-3223

[9] ELECTRONIC ENERGY-BAND STRUCTURE OF THE KMGF3 CRYSTAL [J].

HEATON, RA ;

LIN, CC .

PHYSICAL REVIEW B, 1982, 25 (06) :3538-3549

[10] PRESSURE AND TEMPERATURE-DEPENDENCE OF THE SINGLE-CRYSTAL ELASTIC-MODULI OF THE CUBIC PEROVSKITE KMGF3 [J].

JONES, LEA .

PHYSICS AND CHEMISTRY OF MINERALS, 1979, 4 (01) :23-42

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