Full-band Monte Carlo simulations of high-field electron transport in GaAs and ZnS

Fitzer, N.; Kuligk, A.; Redmer, R.; Städele, M.; Goodnick, Stephen M.; Schattke, W.

doi:10.1103/physrevb.67.201201

Cited by 25 publications

(19 citation statements)

References 22 publications

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“…The good agreement of the OEPx(cLDA) band gaps with experiment reported previously [7][8][9][10][11][12][13] can therefore be regarded as fortuitous. In fact inspection of Fig.…”

Section: Discontinuity and The Band Gapsupporting

confidence: 79%

“…Taking the example of ScN we demonstrate that the large relative shift of the atomic anion state (N 2p) also translates to the solid 13 . In ScN the scandium atom donates 13 This was for example realised by Vogl et al who therefore suggested to use SIC-LDA pseudopotentials in regular LDA calculations for the solid [68,72,73].…”

Section: 3mentioning

confidence: 86%

“…is composed of the occupied Kohn-Sham orbitals ( ) i φ r that are solutions of the Kohn-Sham equation (13).…”

Section: 2mentioning

confidence: 99%

“…It is important to emphasise, however, that by construction the total energy in Hartree-Fock is always lower (or at most equal), and thus better than in the OEPx formalism [64], because the energy minimisation in the optimised effective potential method is subject to the constraint of the wavefunctions being solutions to the Kohn-Sham Eq. (13). The eigenvalues of the OEPx 12 Later in this section we will reintroduce the correlation energy in an approximate form that is commonly used in connection with exactexchange DFT calculations.…”

Section: 3mentioning

confidence: 99%

“…In ScN the scandium atom donates 13 This was for example realised by Vogl et al who therefore suggested to use SIC-LDA pseudopotentials in regular LDA calculations for the solid [68,72,73]. While this idea is appealing, using a different exchange-correlation functionals for the pseudopotential than for the solid has to be taken with care.…”

Section: 3mentioning

confidence: 99%

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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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“…The good agreement of the OEPx(cLDA) band gaps with experiment reported previously [7][8][9][10][11][12][13] can therefore be regarded as fortuitous. In fact inspection of Fig.…”

Section: Discontinuity and The Band Gapsupporting

confidence: 79%