First-principles study of the dielectric and dynamical properties of lithium niobate

被引：143

作者：

Veithen, M ^{[1
]}

Ghosez, P ^{[1
]}

机构：

[1] Univ Liege, Dept Phys, B-4000 Sart Tilman Par Liege, Belgium

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.65.214302

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using a first-principles approach based on density-functional theory, the electronic, dielectric, and dynamical properties of the two phases of lithium niobate are studied. In particular, the spontaneous polarization, the optical dielectric tensors, the Born effective charges, and the zone-center phonons are computed. The Born effective charges are found to be significantly larger than the nominal ionic charges of the ions, a feature similar to what is observed in related ABO(3) compounds and attributed to the hybridization between the O 2p and Nb 4d states. The analysis of the zone-center phonons in the paraelectric phase reveals an unstable A(2u) mode to be responsible for the phase transition. The origin of the structural instability is attributed to destabilizing long-range dipolar interactions, which are not fully compensated by stabilizing short-range forces. Finally, the identification of the E modes in the ferroelectric phase, which is still the cause for debates in spite of the numerous experimental and theoretical studies, is discussed and an assignation based on the analysis of the mode-oscillator strengths and the angular dispersion relation of extraordinary phonons is proposed.

引用

页码：2143021 / 21430212

页数：12

共 58 条

[21] INTERATOMIC FORCE-CONSTANTS FROM FIRST PRINCIPLES - THE CASE OF ALPHA-QUARTZ [J].

GONZE, X ;

CHARLIER, JC ;

ALLAN, DC ;

TETER, MP .

PHYSICAL REVIEW B, 1994, 50 (17) :13035-13038

[22] 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

[23] 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

[24] DENSITY-POLARIZATION FUNCTIONAL THEORY OF THE RESPONSE OF A PERIODIC INSULATING SOLID TO AN ELECTRIC-FIELD [J].

GONZE, X ;

GHOSEZ, P ;

GODBY, RW .

PHYSICAL REVIEW LETTERS, 1995, 74 (20) :4035-4038

[25] Density-functional theory of polar insulators [J].

Gonze, X ;

Ghosez, P ;

Godby, RW .

PHYSICAL REVIEW LETTERS, 1997, 78 (02) :294-297

[26] ELECTRONIC-STRUCTURE OF LINBO3 - DENSITIES OF STATES, OPTICAL ANISOTROPY AND SPONTANEOUS POLARIZATION CALCULATED FROM THE X-ALPHA MOLECULAR-ORBITAL METHOD [J].

HAFID, L ;

MICHELCALENDINI, FM .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1986, 19 (16) :2907-2917

[27]

Harrison W.A., 1980, Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond

[28] Photorefractive materials for nonvolatile volume holographic data storage [J].

Hesselink, L ;

Orlov, SS ;

Liu, A ;

Akella, A ;

Lande, D ;

Neurgaonkar, RR .

SCIENCE, 1998, 282 (5391) :1089-1094

[29] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[30] Comparison of the electronic structures and energetics of ferroelectric LiNbO3 and LiTaO3 [J].

Inbar, I ;

Cohen, RE .

PHYSICAL REVIEW B, 1996, 53 (03) :1193-1204

← 1 2 3 4 5 6 →