Total valence-band densities of states of III-V and II-VI compounds from x-ray photoemission spectroscopy

Ley, L.; Pollak, R. A.; McFeely, F. R.; Kowalczyk, S. P.; Shirley, D. A.

doi:10.1103/physrevb.9.600

Cited by 826 publications

(148 citation statements)

References 32 publications

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“…For wurtzite InN our value of 0.7 eV [33] strongly supports recent experimental findings [102][103][104]. The OEPx(cLDA) [109], and the GW data from: e Ref. [91], f Ref.…”

Section: Discontinuity and The Band Gapsupporting

confidence: 88%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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1 Introduction Density functional theory (DFT) has contributed significantly to our present understanding of a wide range of materials and their properties. As quantummechanical theory of the density and the total energy, it provides an atomistic description from first principles and is, in the local-density or generalized gradient approximation (LDA and GGA), applicable to polyatomic systems containing up to several thousand atoms. However, a combination of three factors limits the applicability of LDA and GGA to a range of important materials and interesting phenomena. They are approximate (jellium-based) exchange-correlation functionals, which suffer from incomplete cancellation of artificial self-interaction and lack the discontinuity of the exchange-correlation potential with respect to the number of electrons. As a consequence the Kohn-Sham (KS) single-particle eigenvalue band gap for semiconductors and insulators underestimates the quasiparticle band gap as measured by the difference of ionisation energy (via photoemission spectroscopy (PES)) and electron affinity (via inverse PES (IPES)). This reduces the predictive power for materials whose band gap is not know from experiment and poses a problem for calculations

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“…For wurtzite InN our value of 0.7 eV [33] strongly supports recent experimental findings [102][103][104]. The OEPx(cLDA) [109], and the GW data from: e Ref. [91], f Ref.…”

Section: Discontinuity and The Band Gapsupporting

confidence: 88%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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“…Our results are in good agreement with earlier measurements of a ZnS-Ag phosphor [26]. The main features of the excitation spectra can be explained on the basis of present knowledge of the band structure of ZnS [27,28], using a phenomenological model of the energy conversion process in solids [29,30]. The sharp rise in the excitation spectra corresponds to the band gap energy of zinc sulfide, E g , which is assigned to 3.8 eV [31].…”

Section: Luminescence Propertiessupporting

confidence: 80%

“…Measurements of the X-ray photoelectron emission spectra show that the valence band of ZnS consists of three bands with maxima at around 2.6, 4.9 and 12.4 eV (energies are quoted with respect to the top of the valence band) [28]. They originate from the outermost cation and anion s-and p-electrons.…”

Section: Luminescence Propertiesmentioning

confidence: 99%

Investigation of luminescence and scintillation properties of a ZnS–Ag/6LiF scintillator in the 7–295K temperature range

Mikhailik

Henry

Horn

et al. 2013

Journal of Luminescence

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“…As found in numerous previous LDA/GGA calculations [57][58][59][60][61][62] the filled Zn-3d shells form a narrow band at 6 eV below the valence band edge. This 3d band is also observed in valence photoemission experiments, but at a larger binding energy of 9 eV [63,64].…”

Section: Electronic Structurementioning

confidence: 62%

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Patrick

Thygesen

2016

Phys. Rev. B

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In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transition metal compounds ZnS, TiO 2 , and NiO. We find that the RPA lattice constants are essentially independent of U , despite large changes in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U . Our RPA calculations find the rutile phase of TiO 2 to be more stable than anatase independent of U , a result which is consistent with experiments and qualitatively different from that found from calculations employing U -corrected (semi)local functionals. However we also find that the +U term cannot be used to correct the RPA's poor description of the heat of formation of NiO.

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Total valence-band densities of states of III-V and II-VI compounds from x-ray photoemission spectroscopy

Cited by 826 publications

References 32 publications

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Investigation of luminescence and scintillation properties of a ZnS–Ag/6LiF scintillator in the 7–295K temperature range

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

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