Performance of the modified Becke-Johnson potential for semiconductors

Camargo-Martínez, J. A.; Baquero, R.

doi:10.1103/physrevb.86.195106

Cited by 223 publications

(120 citation statements)

References 30 publications

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“…As per our results in Table I, ab-initio DFT BZW and BZW-EF calculations generally yield results that agree more with experiment than corresponding ones obtained with TB-mBJ potentials. Several authors [42][43][44][45] have examined the performance of TB-mBJ potentials. The good results for the band gaps seem to be accompanied by serious underestimations of the absolute value of the binding energy of valence d electrons in several systems, including ZnO, 45 GaN, GaP, ZnS, ZnSe, and CdS.…”

Section: Discussionmentioning

confidence: 99%

Understanding density functional theory (DFT) and completing it in practice

2014

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We review some salient points in the derivation of density functional theory (DFT) and of the local density approximation (LDA) of it. We then articulate an understanding of DFT and LDA that seems to be ignored in the literature. We note the well-established failures of many DFT and LDA calculations to reproduce the measured energy gaps of finite systems and band gaps of semiconductors and insulators. We then illustrate significant differences between the results from self consistent calculations using single trial basis sets and those from computations following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). Unlike the former, the latter calculations verifiably attain the absolute minima of the occupied energies, as required by DFT. These minima are one of the reasons for the agreement between their results and corresponding, experimental ones for the band gap and a host of other properties. Further, we note predictions of DFT BZW-EF calculations that have been confirmed by experiment. Our subsequent description of the BZW-EF method ends with the application of the Rayleigh theorem in the selection, among the several calculations the method requires, of the one whose results have a full, physics content ascribed to DFT. This application of the Rayleigh theorem adds to or completes DFT, in practice, to preserve the physical content of unoccupied, low energy levels. Discussions, including implications of the method, and a short conclusion follow the description of the method. The successive augmentation of the basis set in the BZW-EF method, needed for the application of the Rayleigh theorem, is also necessary in the search for the absolute minima of the occupied energies, in practice. C

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Section: Discussionmentioning

confidence: 99%

Understanding density functional theory (DFT) and completing it in practice

2014

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“…It is a known fact that the standard DFT functional local density approximation (LDA)/GGA always underestimate band gap. [46][47][48][49][50] In order to compare, we have used GGA functional along with the TB-mBJ functional for calculating band gaps.…”

Section: B Electronic Structurementioning

confidence: 99%

High pressure structural, electronic, and optical properties of polymorphic InVO4 phases

Mondal

Appalakondaiah

Vaitheeswaran

2016

Journal of Applied Physics

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In the present work, we report a detailed density functional theory calculation on polymorphic InVO 4 phases by means of projector augmented wave method. The computed first-order structural phase transformation from orthorhombic (Cmcm) to monoclinic (P2/c) structure is found to occur around 5.6 GPa along with a large volume collapse of 16.6%, which is consistent with previously reported experimental data. This transformation also leads to an increase in the coordination number of vanadium atom from 4 to 6. The computed equilibrium and high pressure structural properties of both InVO 4 phases, including unit cell parameters, equation of state, and bulk moduli, are in good agreement with the available experimental data. In addition, compressibility is found to be highly anisotropic and the b-axis being more compressible than the other for both the structures. Electronic band structures for both the phases were calculated, and the band gap for orthorhombic and monoclinic InVO 4 are found to be 4.02 and 1.67 eV, respectively, within the Tran-Blaha Modified Becke-Johnson potential as implemented in linearized augmented planewave method. We further examined the optical properties such as dielectric function, refractive index, and absorption spectra for both the structures. From the implications of these results, it can be proposed that the high pressure InVO 4 phase can be more useful than orthorhombic phase for photo catalytic applications.

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“…Recently, a detailed analysis of the mBJLDA potential was made based on the calculation of the electronic band structure of 41 semiconductors [20]. This paper is a continuation of that work.…”

Section: The Band Gap: Calculation Methodsmentioning

confidence: 93%

“…A surprising result was, nevertheless, obtained when the experimental low temperature lattice parameter, a LT , was introduced instead. Unexpected deviations of the band gap value from experiment as big as 48 % were obtained [20]. This is a disturbing result since the lattice parameters obtained from any optimization procedure, are judged to be as good as the small deviation from the experimental lattice parameter value, and so one expects to get the best result (the minimum deviation of the predicted band gap value from the experiment) when the experimental lattice parameter is used.…”

Section: The Band Gap: Calculation Methodsmentioning

confidence: 98%

Análisis del rendimiento del potencial mBJLDA considerando efectos de presion

Martínez

Correa-Higuera

Baquero

2015

Self Cite

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In this paper a detailed analysis of the performance of the modified Becke-Johnson potential (mBJLDA) considering hydrostatic pressure effects is reported. The band gap was calculated for a set of semiconductors using the mBJLDA potential. These results were compared with those obtained by other methods of calculation, in order to have an objective judgement of this potential. It was found that the GW approximation (GWA) gives the most accurate predictions. The mBJLDA potential is slightly less precise, in general. The hybrid functionals are less accurate, on the overall. In 88 % of the semiconductors considered the error was less than 10 %. Both, the GWA and the mBJLDA potential, reproduce the band gap of 15 of the 27 semiconductors considered with a 5 % error or less. Next, the behavior the mBJLDA potential was analyzed to describe the hydrostatic pressure effects. The pressure coefficients were calculated and also the volume deformation potential for a set of semiconductors using this potential. The calculated values correlate quite well with other theoretical reports. With these results, it was concluded that the mBJLDA potential performs reasonable well in describing the hydrostatic pressure effects on the band gap of semiconductors.Key words: Band Gap Problem, GW Approximation, Hybrid Functionals, Hydrostatic Pressure, mBJLDA Potential, Wien2k Code. ResumenEn este artículo se presenta un análisis detallado del rendimiento del potencial modificado de Becke-Johnson (mBJLDA), considerando los efectos de la presión hidrostática. La brecha de energía prohibida fue calculada para un grupo de semiconductores usando el potencial mBJLDA. Estos resultados se compararon con los obtenidos por otros métodos de cálculo, para lograr un juicio objetivo de este potencial. Se encontró que la aproximación GW (GWA) brinda las predicciones más precisas. El potencial mBJLDA es, en general, un poco menos exacto. Los funcionales híbridos son menos precisos. En el 88 % de los semiconductores tenidos en cuentra, el error fue menor del 10 %. Tanto GWA como el potencial mBJLDA reproducen la brecha de energía prohibida de 15 de los 27 semiconductores considerados, con un error del 5 % o menor. Enseguida, se analizó el comportamiento del potencial mBJLDA para describir los efectos de la presión hidrostática. Se calcularon los coeficientes de presión y el potencial de deformación volumetrica para un grupo de semiconductores utilizando este potencial. Los valores calculados se correlacionan muy bien con otros informes teóricos. Con estos resultados se concluyó que el potencial mBJLDA opera razonablemente bien en la descripción de los efectos de la presión hidrostática sobre la brecha de energía prohibida de los semiconductores.Palabras clave: Problema de la brecha de energía prohibida, Aproximación GW, Funcionales híbridos, Presión hidrostática, Potencial mBJLDA, Código Wien2k.

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Performance of the modified Becke-Johnson potential for semiconductors

Cited by 223 publications

References 30 publications

Understanding density functional theory (DFT) and completing it in practice

Understanding density functional theory (DFT) and completing it in practice

High pressure structural, electronic, and optical properties of polymorphic InVO4 phases

Análisis del rendimiento del potencial mBJLDA considerando efectos de presion

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