First principles study of structural and electronic properties of different phases of boron nitride

Ahmed, Rashid; Fazal‐e‐Aleem,; Hashemifar, S. Javad; Akbarzadeh, Hadi

doi:10.1016/j.physb.2007.08.012

Cited by 51 publications

(28 citation statements)

References 85 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…As a result of our calculations, ZB structure of the BN has indirect gap, which is 4.4635 eV. This value is fairly in agreement with the theoretical work [13]. Otherwise, BBi has direct gap at Γ symmetry point.…”

Section: Resultssupporting

confidence: 90%

See 1 more Smart Citation

Optical Properties of BN and BBi Compounds

Yalcin

Ustundag²,

Aslan³

2014

Acta Phys. Pol. A

View full text Add to dashboard Cite

We have investigated optical properties which are very important for optoelectronic devices, such as laser modulators, photo detectors, optical amplier and high ecient solar cells of BN and BBi using the density functional theory based on full potential linearized augmented plane wave method as implemented in Vienna ab-initio simulation package (VASP). The exchange correlation potential is treated by generalized gradient approximation. Primarily, we have calculated the equilibrium lattice constant (a0) of BN and BBi. Our results for a0 are 3.6264 Å and 5.5243 Å for BN and BBi, respectively. These results fairly coincide with theoretical and experimental studies. Then, we have calculated the optical parameters (dielectric functions, absorption and refractive index, reectivity, energy loss function and conductivity) of BN and BBi which is directly related to the energy band structure of the material.

show abstract

Section: Resultssupporting

confidence: 90%

“…Our obtained results are shown in Table I along with experimental and theoretical values. The lattice constant of BN is fairly in agreement with experimental [12] and theoretical [13] values within 0.3% and 0.07%, respectively. It is clear that our calculated lattice constant of BBi is consistent with theoretical studies [14,15].…”

Section: Resultssupporting

confidence: 81%

Optical Properties of BN and BBi Compounds

Yalcin

Ustundag²,

Aslan³

2014

Acta Phys. Pol. A

View full text Add to dashboard Cite

show abstract

“…There are, however, exceptions: Ahmed et al 17 recently estimated h-BN to be more stable than c-BN by about 6 and 25 mHa according to generalized gradient approximation (GGA) or local-density approximation (LDA) calculations, respectively, the same indication coming from a recent GGA study; 18 according to Janotti,19 the relative stability depends on the exchange-correlation functional employed, with LDA favoring c-BN and GGA favoring h-BN, by 5.5 mHa; finally, according to Xu's orthogonal linear combination of atomic orbitals LDA calculations, h-BN is favored by 26 mHa. 20 Two nonstandard DFT approaches have been applied recently to several layered compounds, including h-BN.…”

Section: Introductionmentioning

confidence: 99%

Electron correlation decides the stability of cubic versus hexagonal boron nitride

et al. 2011

View full text Add to dashboard Cite

Original Citation:Electron correlation decides the stability of cubic versus hexagonal boron nitride. Published version:DOI:10.1103/PhysRevB.83.035117 Terms of use:Open Access (Article begins on next page) Anyone can freely access the full text of works made available as "Open Access". Works made available under a Creative Commons license can be used according to the terms and conditions of said license. Use of all other works requires consent of the right holder (author or publisher) if not exempted from copyright protection by the applicable law. Periodic local Møller-Plesset second-order perturbation theory (MP2) is applied to investigate the structural and energetic properties of the cubic and hexagonal polymorphs of boron nitride. While the Hartree-Fock (HF) solution significantly underbinds both systems and energetically favors h-BN, the post-HF correlation treatment recovers the lacking amount of the interaction energy and reverts the sign of the relative stability between the two compounds. It provides the physically correct picture and predicts cohesive energies, lattice constants, bulk moduli, and the relative stability in good agreement with experiment. Density-functional theory (DFT) results, on the other hand, are inconclusive and exhibit a strong dependence on the chosen functional. The results of MP2 as well as DFT with an empirical dispersion correction indicate that the dispersion contribution to binding is essential not only for the layered polymorph, but also (and even more so) for the cubic one. Availability: This is the author's manuscript

show abstract

“…We note that the band gap calculated in the present paper (5.4 eV) is very close to the value of reference [39] calculated with the LDA approximation. This can be attributed to the fact that B and N atoms are light, and "since the variation of the electronic charge density in the light elements is small, the charge density gradient corrections involved in GGA are not large, and consequently this exchange correlation functional gives results similar to LDA, which is based on a uniform electron gas approximation with no gradient correction" [42]. Fig.…”

Section: Electronic Propertiesmentioning

confidence: 99%