First-principles study of pressure-induced metal-insulator transition in BiNiO3

被引：27

作者：

Cai, M. Q.

Yang, G. W. ^{[1
]}

Tan, X.

Cao, Y. L.

Wang, L. L.

Hu, W. Y.

Wang, Y. G.

机构：

[1] Zhongshan Univ, Sch Phys & Engn, Inst Optoelect & Funct Composite Mat, State Key Lab Optoelect Mat & Technol, Guangzhou 510275, Peoples R China

[2] Hunan Univ, Sch Phys, Changsha 410082, Peoples R China

[3] Hunan Univ, Microelect Sci & Micronanotechnol Res Ctr, Changsha 410082, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2007年 / 91卷 / 10期

基金：

中国国家自然科学基金; 中国博士后科学基金;

关键词：

D O I：

10.1063/1.2779925

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

First-principles calculation is used to study the pressure-induced metal-insulator transition in BiNiO3. It is found that the G-antiferromagnetic insulator triclinic phase in BiNiO3 transforms to the ferromagnetic half-metallic orthorhombic phase with a volume collapse of 6.2% when the applied pressure is 3.46 GPa. The interaction between neighbor Ni atoms creates the energy band gap of 1.96 eV in the majority density of states. The pressure suppresses the charge disproportion of Bi. The strong hybridizations of Ni-O and Bi-O lead to the decrease of the spin magnetic moment with 1.74 mu(B) compared with the Ni3+ with d(7) configuration 3 mu(B). (c) 2007 American Institute of Physics.

引用

页数：3

共 23 条

[11] High pressure synthesis, crystal structure and physical properties of a new Ni(II) perovskite BiNiO3 [J].

Ishiwata, S ;

Azuma, M ;

Takano, M ;

Nishibori, E ;

Takata, M ;

Sakata, M ;

Kato, K .

JOURNAL OF MATERIALS CHEMISTRY, 2002, 12 (12) :3733-3737

[12] Structure and physical properties of perovskite Bi0.8Pb0.2NiO3 in unusual valence state A4+B2+O3 [J].

Ishiwata, Shintaro ;

Azuma, Masaki ;

Takano, Mikio .

CHEMISTRY OF MATERIALS, 2007, 19 (08) :1964-1967

[13] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[14] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[15] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[16] The compressibility of media under extreme pressures [J].

Murnaghan, FD .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1944, 30 :244-247

[17] Short-range charge order in RNiO3 perovskites (R=Pr, Nd, Eu, Y) probed by x-ray-absorption spectroscopy -: art. no. 012104 [J].

Piamonteze, C ;

Tolentino, HCN ;

Ramos, AY ;

Massa, NE ;

Alonso, JA ;

Martínez-Lope, MJ ;

Casais, MT .

PHYSICAL REVIEW B, 2005, 71 (01)

[18]

SINGH DJ, 1994, PLANEWAVES PSEUDOPOT, P50

[19]

Tomashpol'skii Yu. Ya., 1968, Kristallografiya, V13, P987

[20] SYSTEMATIC STUDY OF INSULATOR-METAL TRANSITIONS IN PEROVSKITES RNIO3 (R = PR, ND, SM, EU) DUE TO CLOSING OF CHARGE-TRANSFER GAP [J].

TORRANCE, JB ;

LACORRE, P ;

NAZZAL, AI ;

ANSALDO, EJ ;

NIEDERMAYER, C .

PHYSICAL REVIEW B, 1992, 45 (14) :8209-8212

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