First-principles investigation of the bonding, optical and lattice dynamical properties of CeO2

被引：55

作者：

Shi, Siqi ^{[1
,2
]}

Ke, Xuezhi ^{[3
]}

Ouyang, Chuying ^{[4
]}

Zhang, Hua ^{[1
]}

Ding, Hangchen ^{[1
]}

Tang, Yuanhao ^{[1
]}

Zhou, Weiwei ^{[1
]}

Li, Peijuan ^{[1
]}

Lei, Minsheng ^{[4
]}

Tang, Weihua ^{[1
]}

机构：

[1] Zhejiang Sci Tech Univ, Dept Phys, Ctr Optoelect Mat & Devices, Hangzhou 310018, Peoples R China

[2] Chinese Acad Sci, State Key Lab High Performance Ceram & Superfine, Shanghai Inst Ceram, Shanghai 200050, Peoples R China

[3] E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China

[4] Jiangxi Normal Univ, Dept Phys, Nanchang 330022, Peoples R China

来源：

JOURNAL OF POWER SOURCES | 2009年 / 194卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Ceria; Bonding nature; Optical properties; Lattice dynamics; First-principles calculations; DIELECTRIC-PROPERTIES; ELECTRONIC-STRUCTURE; OXIDE; POLARIZATION; SPECTRA;

D O I：

10.1016/j.jpowsour.2009.06.031

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：

Bonding, optical and lattice dynamical properties of CeO2 are investigated using first-principles density-functional theory taking into account the on-site Coulomb interaction within the LDA + U scheme. Results of the charge-density and electron-localization function distributions indicate that the bonding nature in CeO2 is covalent bonding between Ce and O atoms. Calculated dielectric constants. Born effective charge tensors, phonon dispersion curves are in agreement with available experimental data. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：830 / 834

页数：5

共 48 条

[1] Electronic and optical properties of red HgI2 [J].

Ahuja, R ;

Eriksson, O ;

Johansson, B ;

Auluck, S ;

Wills, JM .

PHYSICAL REVIEW B, 1996, 54 (15) :10419-10424

[2] LOCALIZED MAGNETIC STATES IN METALS [J].

ANDERSON, PW .

PHYSICAL REVIEW, 1961, 124 (01) :41-&

[3] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] INELASTIC NEUTRON-SCATTERING INVESTIGATION OF THE LATTICE-DYNAMICS OF THO2 AND CEO2 [J].

CLAUSEN, K ;

HAYES, W ;

MACDONALD, JE ;

OSBORN, R ;

SCHNABEL, PG ;

HUTCHINGS, MT ;

MAGERL, A .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :1109-1112

[6] Linear response approach to the calculation of the effective interaction parameters in the LDA+U method [J].

Cococcioni, M ;

de Gironcoli, S .

PHYSICAL REVIEW B, 2005, 71 (03)

[7] Hybrid functionals applied to rare-earth oxides: The example of ceria [J].

Da Silva, Juarez L. F. ;

Ganduglia-Pirovano, M. Veronica ;

Sauer, Joachim ;

Bayer, Veronika ;

Kresse, Georg .

PHYSICAL REVIEW B, 2007, 75 (04)

[8] Renewable hydrogen from ethanol by autothermal reforming [J].

Deluga, GA ;

Salge, JR ;

Schmidt, LD ;

Verykios, XE .

SCIENCE, 2004, 303 (5660) :993-997

[9] Alternative energy technologies [J].

Dresselhaus, MS ;

Thomas, IL .

NATURE, 2001, 414 (6861) :332-337

[10]

Dubinin A, 2004, EUR PHYS J B, V39, P27, DOI 10.1140/epjb/e2004-00166-1

← 1 2 3 4 5 →