First-principles investigation of BaFe2As2(001)

被引：5

作者：

Profeta, G. ^{[1
]}

Franchini, C. ^{[2
]}

Gamalath, K. A. I. L. W. ^{[3
]}

Continenza, A. ^{[4
]}

机构：

[1] Univ Aquila, Dipartimento Fis, SPIN CNR, Laquila, Italy

[2] Univ Wien, Ctr Computat Mat Sci, Fac Phys, A-1090 Vienna, Austria

[3] Univ Colombo, Dept Phys, Colombo 03, Sri Lanka

[4] Univ Aquila, Dipartimento Fis, CNISM, Laquila, Italy

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 19期

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE; SUPERCONDUCTIVITY;

D O I：

10.1103/PhysRevB.82.195407

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic, and magnetic properties of several different terminations of the BaFe2As2(001) surface are investigated by means of first-principles calculations. Analysis of the surface stability as a function of the chemical potentials reveals that the three possible terminations (As, full and half Ba coverage) can all be stabilized in different chemical-potential ranges. We determine the most stable structure in each case and study its magnetic and electronic properties. A study of the scanning tunnel microscope maps and work functions provides helpful insights for the interpretation of the still debated experimental findings.

引用

页数：7

共 26 条

[1]

[Anonymous], 2008, HDB CHEM PHYS

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

BLOCHL, PE .

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

[3] Magnetic order close to superconductivity in the iron-based layered LaO1-xFxFeAs systems [J].

de la Cruz, Clarina ;

Huang, Q. ;

Lynn, J. W. ;

Li, Jiying ;

Ratcliff, W., II ;

Zarestky, J. L. ;

Mook, H. A. ;

Chen, G. F. ;

Luo, J. L. ;

Wang, N. L. ;

Dai, Pengcheng .

NATURE, 2008, 453 (7197) :899-902

[4] Calculated cleavage behavior and surface states of LaOFeAs [J].

Eschrig, Helmut ;

Lankau, Alexander ;

Koepernik, Klaus .

PHYSICAL REVIEW B, 2010, 81 (15)

[5] Surface structures of ternary iron arsenides AFe2As2 (A = Ba, Sr, or Ca) [J].

Gao, Miao ;

Ma, Fengjie ;

Lu, Zhong-Yi ;

Xiang, Tao .

PHYSICAL REVIEW B, 2010, 81 (19)

[6] Iron-based layered superconductor La[O1-xFx]FeAs (x=0.05-0.12) with Tc=26 K [J].

Kamihara, Yoichi ;

Watanabe, Takumi ;

Hirano, Masahiro ;

Hosono, Hideo .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (11) :3296-+

[7]

Kiejna A.A., 1996, METAL SURFACE ELECT

[8] 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

[9] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[10] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

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