Exchange and correlation effects in electronic excitations of Cu2O

被引:117
作者
Bruneval, Fabien [1 ]
Vast, Nathalie
Reining, Lucia
Izquierdo, M.
Sirotti, F.
Barrett, N.
机构
[1] Ecole Polytech, Solides Irradies Lab, CEA, CNRS,UMR 7642, F-91128 Palaiseau, France
[2] ETSF, Palaiseau, France
[3] Synchrotron Soleil, F-91192 Gif Sur Yvette, France
[4] CEA Saclay, DSM, DRECAM, SPCSI, F-91191 Gif Sur Yvette, France
关键词
D O I
10.1103/PhysRevLett.97.267601
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
State-of-the-art theoretical methods fail in describing the optical absorption spectrum, band gap, and optical onset of Cu2O. We have extended a recently proposed self-consistent quasiparticle approach, based on the GW approximation, to the calculation of optical spectra, including excitonic effects. The band structure compares favorably with our present angle-resolved photoemission measurements. The excitonic effects based on these realistic band structure and screening provide a reliable optical absorption spectrum, which allows for a revised interpretation of its main structures.
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页数:4
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共 21 条
[1]   ELECTRONIC-STRUCTURE OF NIO IN THE GW APPROXIMATION [J].
ARYASETIAWAN, F ;
GUNNARSSON, O .
PHYSICAL REVIEW LETTERS, 1995, 74 (16) :3221-3224
[2]  
Aulbur WG, 2000, SOLID STATE PHYS, V54, P1
[3]   OPTICAL ABSORPTION OF CUPROUS OXIDE [J].
BAUMEISTER, P .
PHYSICAL REVIEW, 1961, 121 (02) :359-&
[4]   ON BAND STRUCTURE AND ABSORPTION SPECTRUM OF CU2O [J].
BRAHMS, S ;
NIKITINE, S ;
DAHL, JP .
PHYSICS LETTERS, 1966, 22 (01) :31-&
[5]  
Bruneval F., 2005, Ph.D. thesis
[6]   Effect of self-consistency on quasiparticles in solids [J].
Bruneval, Fabien ;
Vast, Nathalie ;
Reining, Lucia .
PHYSICAL REVIEW B, 2006, 74 (04)
[7]   Self-energy corrections in VO2 within a model GW scheme [J].
Continenza, A ;
Massidda, S ;
Posternak, M .
PHYSICAL REVIEW B, 1999, 60 (23) :15699-15704
[8]   SYMMETRY OF EXCITONS IN CU2O [J].
ELLIOTT, RJ .
PHYSICAL REVIEW, 1961, 124 (02) :340-&
[9]   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
[10]   ELECTRONIC-STRUCTURE OF CU2O AND CUO [J].
GHIJSEN, J ;
TJENG, LH ;
VANELP, J ;
ESKES, H ;
WESTERINK, J ;
SAWATZKY, GA ;
CZYZYK, MT .
PHYSICAL REVIEW B, 1988, 38 (16) :11322-11330