Superconductivity of MgB2 under ultrahigh pressure: A first-principles study

被引：27

作者：

Wang, Yanchao ^{[1
]}

Lv, Jian ^{[1
]}

Ma, Yanming ^{[1
]}

Cui, Tian ^{[1
]}

Zou, Guangtian ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 09期

基金：

中国国家自然科学基金;

关键词：

ab initio calculations; band structure; density functional theory; electronic density of states; electron-phonon interactions; Fermi level; high-pressure effects; lattice constants; magnesium compounds; superconducting materials; superconducting transition temperature; TRANSITION-TEMPERATURE; T-C; DEPENDENCE; PSEUDOPOTENTIALS;

D O I：

10.1103/PhysRevB.80.092505

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report a first-principles investigation of the band structures, lattice dynamics and electron-phonon coupling of MgB2 under ultrahigh pressure within the framework of density-functional theory. Reliable lattice parameters at ultrahigh-pressure regime are derived from full ab inito structural optimization. Our electron-phonon coupling results show that the superconducting T-c decreases monotonically to zero with increasing pressure up to 200 GPa. The reduced density of states of B p(x,y) at Fermi level and the enhanced frequency of E-2g phonon mode are suggested to be the main causes for the monotonically decreased T-c.

引用

页数：4

共 27 条

[1] TRANSITION-TEMPERATURE OF STRONG-COUPLED SUPERCONDUCTORS REANALYZED
ALLEN, PB
DYNES, RC
[J]. PHYSICAL REVIEW B, 1975, 12 (03): : 905 - 922
[2] Superconductivity of MgB2: Covalent bonds driven metallic
[J]. An, J.M., 2001, American Institute of Physics Inc. (86)
[3] GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS
BARONI, S
GIANNOZZI, P
TESTA, A
[J]. PHYSICAL REVIEW LETTERS, 1987, 58 (18) : 1861 - 1864
[4] PROJECTOR AUGMENTED-WAVE METHOD
BLOCHL, PE
[J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
[5] Absence of a structural transition up to 40 GPa in MgB2 and the relevance of magnesium nonstoichiometry -: art. no. 172502
Bordet, P
Mezouar, M
Núñez-Regueiro, M
Monteverde, M
Núñez-Regueiro, MD
Rogado, N
Regan, KA
Hayward, MA
He, T
Loureiro, SM
Cava, RJ
[J]. PHYSICAL REVIEW B, 2001, 64 (17)
[6] ABINITIO CALCULATION OF PHONON DISPERSIONS IN SEMICONDUCTORS
GIANNOZZI, P
DE GIRONCOLI, S
PAVONE, P
BARONI, S
[J]. PHYSICAL REVIEW B, 1991, 43 (09) : 7231 - 7242
[7] Raman spectrum and lattice parameters of MgB2 as a function of pressure -: art. no. 100509
Goncharov, AF
Struzhkin, VV
Gregoryanz, E
Hu, JZ
Hemley, RJ
Mao, HK
Lapertot, G
Bud'ko, SL
Canfield, PC
[J]. PHYSICAL REVIEW B, 2001, 64 (10)
[8] INHOMOGENEOUS ELECTRON-GAS
RAJAGOPAL, AK
CALLAWAY, J
[J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919
[9] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[10] From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G
Joubert, D
[J]. PHYSICAL REVIEW B, 1999, 59 (03): : 1758 - 1775

← 1 2 3 →