Exact Kohn-Sham Exchange Potential in Semiconductors

Städele, M.; Majewski, J. A.; Vogl, P.; Görling, Andreas

doi:10.1103/physrevlett.79.2089

Cited by 343 publications

(284 citation statements)

References 26 publications

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“…We notice an increase of the computed gaps when going from LDA to the truly non-local XC functional HSE03. This is attributed to the reduction of the spurious self-interaction occurring especially in LDA, the inclusion of a potential discontinuity between filled and empty states in the XC functional [5,26,47], and the -in comparison to LDA -enhanced core-valence exchange.…”

Section: Quasiparticle Equationmentioning

confidence: 99%

“…There are three main development directions: (i) The combination of exactexchange based DFT calculations with the QP description [22][23][24][25]. The treatment of the exact exchange (EXX) in the optimized effective potential (OEP) approach has become the most prominent approach [22,23,26,27]. Since EXX-OEP is self-interaction-free, band gaps usually increase compared to LDA/GGA and compare well with QP energies.…”

Section: A Short Historymentioning

confidence: 99%

See 1 more Smart Citation

Ab‐initio theory of semiconductor band structures: New developments and progress

Bechstedt

Fuchs

Kresse

2009

Physica Status Solidi (b)

124

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Organic fluorescent molecules are infiltrated in the channels of zeolite L nanocrystals, thus creating organic–inorganic fluorescent nanoparticles. Combined with dielectric matrices, these fluorescent nanopigments open the way to the realization of novel optical devices. In this paper, the optical measurement of the quantum yield of fluorescent zeolites by means of a precise and reliable diffuse reflectance technique is presented. Several possible factors that may affect the fluorescence quantum yield are also investigated.

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Section: Quasiparticle Equationmentioning

confidence: 99%

Section: A Short Historymentioning

confidence: 99%

Ab‐initio theory of semiconductor band structures: New developments and progress

Bechstedt

Fuchs

Kresse

2009

Physica Status Solidi (b)

124

View full text Add to dashboard Cite

show abstract

“…(4)-(7). These GW equations could then in principle be solved self-consistently via Dyson's equation (8). However this issue is still a matter of debate [42][43][44][45][46].…”

Section: 2mentioning

confidence: 99%

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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“…It has been shown that the EXX functional leads to KS band gaps that are in much better agreement with experiment. [15][16][17][18][19][20] By definition, the KS band gaps do not contain the derivative discontinuity, 9,21 which indicates that the effect of neglecting correlation is roughly of the same magnitude as the discontinuity but of different sign. 22,23 Also, localized d-and f -electron states appear at larger binding energies compared to local or semilocal functionals, which is a result of the exactly compensated self-interaction error.…”

Section: Introductionmentioning

confidence: 99%

Precise response functions in all-electron methods: Application to the optimized-effective-potential approach

et al. 2012

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The optimized-effective-potential method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Blügel, A. Görling, Phys. Rev. B 83, 045105 (2011)] we showed that uneconomically large basis sets were required to obtain a smooth local potential without spurious oscillations within the full-potential linearized augmented-planewave method. This could be attributed to the slow convergence behavior of the density response function. In this paper, we derive an incomplete-basis-set correction for the response, which consists of two terms: (1) a correction that is formally similar to the Pulay correction in atomic-force calculations and (2) a numerically more important basis response term originating from the potential dependence of the basis functions. The basis response term is constructed from the solutions of radial Sternheimer equations in the muffin-tin spheres. With these corrections the local potential converges at much smaller basis sets, at much fewer states, and its construction becomes numerically very stable. We analyze the improvements for rock-salt ScN and report results for BN, AlN, and GaN, as well as the perovskites CaTiO 3 , SrTiO 3 , and BaTiO 3 . The incomplete-basis-set correction can be applied to other electronic-structure methods with potential-dependent basis sets and opens the perspective to investigate a broad spectrum of problems in theoretical solid-state physics that involve response functions.

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Exact Kohn-Sham Exchange Potential in Semiconductors

Cited by 343 publications

References 26 publications

Ab‐initio theory of semiconductor band structures: New developments and progress

Ab‐initio theory of semiconductor band structures: New developments and progress

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

Precise response functions in all-electron methods: Application to the optimized-effective-potential approach

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