Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2010-12-17
Physics
Condensed Matter
Strongly Correlated Electrons
44 pages, 8 figures, submitted to Phys. Rev. B
Scientific paper
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA+U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. B 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only little affected by electron correlations. We find the Zn 3d "semicore" states to lie about 9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission.
Fulde Peter
Hozoi Liviu
Stoll Hermann
Stoyanova A.
No associations
LandOfFree
Wave-function-based approach to quasiparticle bands: new insight into the electronic structure of c-ZnS does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Wave-function-based approach to quasiparticle bands: new insight into the electronic structure of c-ZnS, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Wave-function-based approach to quasiparticle bands: new insight into the electronic structure of c-ZnS will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-639661