Self-Consistent Orthogonalized-Plane-Wave and Empirically Refined Orthogonalized-Plane-Wave Energy-Band Models for Cubic ZnS, ZnSe, CdS, and CdSe

Stukel, D. J.; Euwema, R. N.; Collins, T. C.; Herman, Frank; Kortum, Richard L.

doi:10.1103/physrev.179.740

Cited by 154 publications

(19 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Stukel 39 used the orthogonalized planewave (OPW) method of Herring 40 to perform self-consistent calculations of the electron energies. The self-consistent model 41,42 of calculation employed by Stukel yielded an indirect band gap of 1.80 eV for BP, which is also smaller than the accepted room temperature gap of 2.0 eV. From the above review, one finds that while the experimental band gap of BP is well established at 2.0 eV, calculated band gaps disagree with each other and with experiment.…”

Section: Introductionmentioning

confidence: 68%

See 1 more Smart Citation

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

Ejembi

Nwigboji

Franklin

et al. 2014

Journal of Applied Physics

View full text Add to dashboard Cite

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a = 4.5383 Å, is in excellent agreement with the experimental value of 2.02 ± 0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.

show abstract

Section: Introductionmentioning

confidence: 68%

“…These critical features are qualitatively comparable to results from other theoretical calculations. 31,37,42,43,46 The drastic difference between our calculated band gap and the others precludes any quantitative agreement. There is no experimental report, known to us, on these critical features for zb-BP.…”

Section: Resultsmentioning

confidence: 89%

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

Ejembi

Nwigboji

Franklin

et al. 2014

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

“…The top valence band of ZnO is alTo a I? 15 , while the bottom conduction band a t I? is an s-like rl .…”

Section: Computational Results For Zno and Cmentioning

confidence: 99%

Rapid convergence of crystalline energy bands by use of a plane-wave-gaussian mixed basis set

Euwema

2009

Int. J. Quantum Chem.

Self Cite

View full text Add to dashboard Cite

All of the crystalline electron wave functions are expanded in an analytic mixed LCAO-PW basis. The LCAO'S, expressed as contracted sets of non-overlapping even-tempered Gaussians, describe the short wave length part of the electron wave functions, while the plane waves describe the long wave length part. One LCAO is obtained from each isolated atom electron state (neglecting electron spin) for each atom in the unit cell. About 65 plane waves give valence and low conduction band convergence to 0.2 eV for both C and zincblende ' ZnO, whereas over a thousand terms would be required for comparable OPW convergence. The analytic mixed basis set should be applicable to the calculation of electron energy bands in a wide variety of crystalline compounds.

show abstract

“…The use of the SP scheme in these calculations is the same as in the charge density calculations discussed in Section 4.1. The convergence of the results obtained is relatively rapid when the number of SP in the set increases [54].…”

Section: Self-consistent Band Structure Calculations Total Energy Amentioning

confidence: 90%

Special points of the brillouin zone and their use in the solid state theory

Ėvarestov

Smirnov

1983

Physica Status Solidi (b)

183

View full text Add to dashboard Cite

Self-Consistent Orthogonalized-Plane-Wave and Empirically Refined Orthogonalized-Plane-Wave Energy-Band Models for Cubic ZnS, ZnSe, CdS, and CdSe

Cited by 154 publications

References 13 publications

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

Rapid convergence of crystalline energy bands by use of a plane-wave-gaussian mixed basis set

Special points of the brillouin zone and their use in the solid state theory

Contact Info

Product

Resources

About