Self-interaction and relaxation-corrected pseudopotentials for II-VI semiconductors

Vogel, Dirk; Krüger, Peter; Pollmann, J.

doi:10.1103/physrevb.54.5495

Cited by 281 publications

(241 citation statements)

References 48 publications

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“…The same behaviour is also observed in SIC-LDA calculations [68] as Table 1 This is due to the fact that the potential in SIC-LDA is non-local. Localising it by means of the optimised effective potential approach denoted here by OEP(SIC-LDA) [69] leads to a significantly narrower spectrum, i.e.…”

Section: 3supporting

confidence: 64%

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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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Section: 3supporting

confidence: 64%

“…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%

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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“…It is well documented that LDA predictions of the optical bandgap in II-VI are significantly reduced compared to the experimental values (see Ref. 22 and references therein). We have obtained a direct bandgap E g = 0.573 eV at the point Γ, which is 1.3 eV smaller than the experimental value.…”

Section: A Cdtementioning

confidence: 99%

“…Although there are many reports of ab-initio calculations of Cd and Te compounds, including c-CdTe, 20,21,22,23 l-CdTe, 24 c-CdO 22,25,26,27,28,29 and TeO n clusters 30,31,32,33,34,35,36 , the crystalline TeO 2 and the ternary compounds remain largely unexplored. Only one ab-initio study of a CdTe-O system, which addresses the O adsorption on CdTe surfaces, is known to the authors.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of crystalline binary and ternaryCd−Te−Ocompounds

et al. 2004

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The electronic structure of crystalline CdTe, CdO, α-TeO2, CdTeO3 and Cd3TeO6 is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are presented. For α-TeO2 and CdTeO3, Density Functional Theory within the Local Density Approximation (LDA) correctly describes the insulating character of these compounds. In the first four compounds, LDA underestimates the optical bandgap by roughly 1 eV. Based on this trend, we predict an optical bandgap of 1.7 eV for Cd3TeO6. This material shows an isolated conduction band with a low effective mass, thus explaining its semiconducting character observed recently. In all these oxides, the top valence bands are formed mainly from the O 2p electrons. On the other hand, the binding energy of the Cd 4d band, relative to the valence band maximum, in the ternary compounds is smaller than in CdTe and CdO.

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“…[55][56][57] These selfinteraction errors are small for materials with delocalized electronic states, but can be significant in systems with lo- Note that only the valence bands are corrected since the empty conduction bands, derived from orbitals where the occupation numbers are close to zero, are not selfinteracting. This is in contrast to the LSDA+ U method, in which the occupied bands are lowered in energy and the unoccupied bands raised.…”

Section: Self-interaction Correctionsmentioning

confidence: 99%

Electronic properties of bulk and thin filmSrRuO3: Search for the metal-insulator transition

et al. 2008

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We calculate the properties of the 4d ferromagnet SrRuO 3 in bulk and thin film form with the aim of understanding the experimentally observed metal-to-insulator transition at reduced thickness. Although the spatial extent of the 4d orbitals is quite large, many experimental results have suggested that electron-electron correlations play an important role in determining this material's electronic structure. In order to investigate the importance of correlation, we use two approaches which go beyond the conventional local-density approximation to density-functional theory ͑DFT͒: the local spin-density approximation+ Hubbard U ͑LSDA+ U͒ and the pseudopotential self-interaction correction ͑pseudo-SIC͒ methods. We find that the details of the electronic structure predicted with the LSDA do not agree with the experimental spectroscopic data for bulk and thin film SrRuO 3 . Improvement is found by including electron-electron correlations, and we suggest that bulk orthorhombic SrRuO 3 is a moderately correlated ferromagnet whose electronic structure is best described by a 0.6 eV on-site Hubbard term, or equivalently with corrections for the self-interaction error. We also perform ab initio transport calculations that confirm that SrRuO 3 has a negative spin polarization at the Fermi level, due to the position of the minority Ru 4d band center. Even with static correlations included in our calculations we are unable to reproduce the experimentally observed metal-insulator transition, suggesting that the electronic behavior of SrRuO 3 ultrathin films might be dominated by extrinsic factors, such as surface disorder and defects, or due to dynamic spin correlations which are not included in our theoretical methods.

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Self-interaction and relaxation-corrected pseudopotentials for II-VI semiconductors

Cited by 281 publications

References 48 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

Electronic structure of crystalline binary and ternaryCd−Te−Ocompounds

Electronic properties of bulk and thin filmSrRuO3: Search for the metal-insulator transition

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