Effects of Al doping on the structural and electronic properties of Mg1-xAlxB2 -: art. no. 012511

被引：105

作者：

de la Peña, O ^{[1
]}

Aguayo, A ^{[1
]}

de Coss, R ^{[1
]}

机构：

[1] Ctr Invest & Estudios Avanzados, Dept Fis Aplicada, Merida 97310, Yucatan, Mexico

来源：

PHYSICAL REVIEW B | 2002年 / 66卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.66.012511

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the structural and electronic properties of Mg1-xAlxB2 within the virtual crystal approximation (VCA) by means of first-principles total-energy calculations. Results for the lattice parameters, the electronic band structure, and the Fermi surface as a function of Al doping for 0less than or equal toxless than or equal to0.6 are presented. The ab initio VCA calculations are in excellent agreement with the experimentally observed change in the lattice parameters of Al-doped MgB2. The calculations show that the Fermi surface associated with holes at the boron planes collapses gradually with aluminum doping, and vanishes for x=0.56. In addition, an abrupt topological change in the sigma-band Fermi surface was found for x=0.3. The calculated hole density correlates closely with existing experimental data for T-c(x), indicating that the observed loss of superconductivity in Mg1-xAlxB2 is a result of hole band filling.

引用

页码：125111 / 125114

页数：4

共 24 条

[1] Superconductivity of MgB2: Covalent bonds driven metallic [J].

An, J.M., 2001, American Institute of Physics Inc. (86)

[2] Coexistence of covalent and metallic bonding in the boron intercalation superconductor MgB2 -: art. no. 092503 [J].

Belashchenko, KD ;

van Schilfgaarde, M ;

Antropov, VP .

PHYSICAL REVIEW B, 2001, 64 (09)

[3] A superconductor made by a metal heterostructure at the atomic limit tuned at the 'shape resonance':: MgB2 [J].

Bianconi, A ;

Di Castro, D ;

Agrestini, S ;

Campi, G ;

Saini, NL ;

Saccone, A ;

De Negri, S ;

Giovannini, M .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (33) :7383-7390

[4] FULL-POTENTIAL, LINEARIZED AUGMENTED PLANE-WAVE PROGRAMS FOR CRYSTALLINE SYSTEMS [J].

BLAHA, P ;

SCHWARZ, K ;

SORANTIN, P ;

TRICKEY, SB .

COMPUTER PHYSICS COMMUNICATIONS, 1990, 59 (02) :399-415

[5]

BLAHA P, 1997, COMPUTER CODE WIEN97

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

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

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

[7] Phonon dispersion and electron-phonon coupling in MgB2 and AlB2 [J].

Bohnen, KP ;

Heid, R ;

Renker, B .

PHYSICAL REVIEW LETTERS, 2001, 86 (25) :5771-5774

[8] Review of the superconducting properties of MgB2 [J].

Buzea, C ;

Yamashita, T .

SUPERCONDUCTOR SCIENCE & TECHNOLOGY, 2001, 14 (11) :R115-R146

[9] STUDY OF FERMI-SURFACE TOPOLOGY CHANGES IN RHENIUM AND DILUTE RE SOLID SOLUTIONS FROM TC MEASUREMENTS AT HIGH PRESSURE [J].

CHU, CW ;

SMITH, TF ;

GARDNER, WE .

PHYSICAL REVIEW B, 1970, 1 (01) :214-&

[10] Electron-phonon interaction in the normal and superconducting states of MgB2 -: art. no. 020501 [J].

Kong, Y ;

Dolgov, OV ;

Jepsen, O ;

Andersen, OK .

PHYSICAL REVIEW B, 2001, 64 (02)

← 1 2 3 →