Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3: A hybrid functional and self-consistent GW plus vertex-corrections study

被引：81

作者：

Franchini, C. ^{[1
,2
]}

Sanna, A. ^{[3
]}

Marsman, M. ^{[1
,2
]}

Kresse, G. ^{[1
,2
]}

机构：

[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[2] Ctr Computat Mat Sci, A-1090 Vienna, Austria

[3] Univ Cagliari, INFM CNR, Sardinian Lab Computat Mat Sci, Dept Phys, I-09024 Cagliari, Italy

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 08期

关键词：

TRANSITION; SUPERCONDUCTIVITY;

D O I：

10.1103/PhysRevB.81.085213

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3. The results obtained using GW (Green's function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.

引用

页数：7

共 42 条

[1] Ab initio calculation of the exchange-correlation kernel in extended systems -: art. no. 165108 [J].

Adragna, G ;

Del Sole, R ;

Marini, A .

PHYSICAL REVIEW B, 2003, 68 (16)

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

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

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

[3] Many-body perturbation theory using the density-functional concept:: Beyond the GW approximation -: art. no. 186402 [J].

Bruneval, F ;

Sottile, F ;

Olevano, V ;

Del Sole, R ;

Reining, L .

PHYSICAL REVIEW LETTERS, 2005, 94 (18)

[4] MIXED-VALENT BA2BI3+BI5+O6 - STRUCTURE AND PROPERTIES VS TEMPERATURE [J].

COX, DE ;

SLEIGHT, AW .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1979, 35 (JAN) :1-10

[5] CRYSTAL-STRUCTURE OF BA2BI3+BI5+O6 [J].

COX, DE ;

SLEIGHT, AW .

SOLID STATE COMMUNICATIONS, 1976, 19 (10) :969-973

[6]

Engstrom, 1986, P INT C PHYS SEM STO, P1851

[7] All-electron self-consistent GW approximation:: Application to Si, MnO, and NiO -: art. no. 126406 [J].

Faleev, SV ;

van Schilfgaarde, M ;

Kotani, T .

PHYSICAL REVIEW LETTERS, 2004, 93 (12) :126406-1

[8] Polaronic Hole Trapping in Doped BaBiO3 [J].

Franchini, C. ;

Kresse, G. ;

Podloucky, R. .

PHYSICAL REVIEW LETTERS, 2009, 102 (25)

[9] Quasiparticle band structure based on a generalized Kohn-Sham scheme [J].

Fuchs, F. ;

Furthmueller, J. ;

Bechstedt, F. ;

Shishkin, M. ;

Kresse, G. .

PHYSICAL REVIEW B, 2007, 76 (11)

[10] Understanding correlations in vanadium dioxide from first principles [J].

Gatti, Matteo ;

Bruneval, Fabien ;

Olevano, Valerio ;

Reining, Lucia .

PHYSICAL REVIEW LETTERS, 2007, 99 (26)

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