The structural and electronic properties of BN and BP compounds and BNxP1-x alloys

2009-06-10
Mohammad, Rezek
Katırcıoğlu, Şenay
The structural and electronic properties of BN and BP compounds and BNxP1-x alloys have been investigated by full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The total energies and electronic band structures of these compounds have been calculated for different approximations of exchange-correlation energy. The comparative study has showed that the Perdew-Wang-generalized gradient approximation (PW-GGA) is the best one to produce the measured structural quantities of the compounds, such as the lattice constant, bulk modulus, and first-order pressure derivative of the bulk modulus. The electronic quantities of the compounds, such as the width of the valance band and energy gaps at high symmetry points have been found to be in good agreement with the corresponding measured ones when the compounds were defined by the lattice constants of PW-GGA scheme. The PW-GGA approach was also applied on BNxP1-x alloys for obtaining the variation of the equilibrium lattice constants, bulk moduli, and minimum energy gaps as a function of the nitrogen concentration within the range of 0 < x < 1. It is found that these variations having large bowing parameters exclude the Vegard's linear rule.
JOURNAL OF ALLOYS AND COMPOUNDS

Suggestions

The structural and electronic properties of BAs and BP compounds and BPxAs1-x alloys
Mohammad, Rezek; Katırcıoğlu, Şenay (Elsevier BV, 2009-10-19)
The structural and electronic properties of BAs and BP compounds and BPxAs1-x alloys have been investigated by full potential linearized augmented plane wave (FP-LAPW) method based on DFT The total energies and electronic band structures of these compounds have been calculated for different approximations of exchange-correlation energy. The comparative study has showed that the PW-GGA is the best one to produce the measured structural quantities of the compounds. such as the lattice constant, bulk modulus, ...
The investigation of electronic, anisotropic elastic and lattice dynamical properties of MAB phase nanolaminated ternary borides: M 2 AlB 2 ( M = Mn , Fe and Co ) under spin effects
Surucu, Gokhan; YILDIZ, BUĞRA; Erkisi, Aytac; Wang, Xiaotian; Surucu, Ozge (Elsevier BV, 2020-10-01)
In the present study, the structural, electronic, magnetic, anisotropic elastic and lattice dynamic properties of the ternary metal borides (, and ) known as MAB phases have been investigated by density functional theory. The obtained results from the structural optimizations show that all these compounds have negative formation enthalpy implying the thermodynamic stability and synthesizability. The spin effects on the phases have been studied with the plotted energy-volume curves for different magnetic pha...
The electronic band structures of InNxAs1-x, InNxSb1-x and InAsxSb1-x, alloys
Mohammad, Rezek; Katırcıoğlu, Şenay (Elsevier BV, 2009-02-05)
The band cap bowings of InNxAs1-x, InNxSb1-x, and InAsxSb1-x alloys defined by the optimized lattice constants are investigated using empirical tight binding (ETB) method. The present ETB energy parameters which take the nearest neighbor interactions into account with sp(3)d(2) basis are determined to be sufficient to provide a typical feature for the band gap bowings of the alloys. The band gap bowing parameter is found to be relatively large in both InNxAs1-x and InNxSb1-x compared to InAsxSb1-x alloys. M...
Finding optimal Fe/Ba ratio to obtain single phase BaFe12O19 prepared by ammonium nitrate melt technique
Topal, Ugur; Ozkan, Husnu; Dorosinskii, Lev (Elsevier BV, 2007-01-31)
In the present work, the magnetic properties and the phase composition of barium ferrite BaFe12O19 powders prepared by the ammonium nitrate melt technique with Fe/Ba ratios varying from 2 to 13 was investigated. We observed that BaFe2O4 phase is formed at low values of Fe/Ba ratios (2-6) and alpha-Fe2O3 phase is formed at high values of Fe/Ba ratio as secondary phases. BaFe2O4 phase could be easily eliminated from the structure by washing the annealed powders with diluted HCI.HCI-washing is not effective fo...
The role of amorphous precursor in phase selection hierarchy in marginal metallic glasses
YILDIRIM, CİHAN; KUTSAL, M.; OTT, R. T.; BESSER, M. F.; KRAMER, M. J.; Kalay, Yunus Eren (Elsevier BV, 2016-12-15)
The solid state amorphous structure and devitrification products of Al90Tb10 alloys produced by Cu block meltspinning and magnetron sputtering were investigated by a combined study of differential scanning calorimetry, in-situ X-ray diffraction and conventional transmission electron microscopy. The as-prepared specimens were found to be fully amorphous according to the electron and X-ray diffraction. The thermal analysis and in-situ XRD analyses of the amorphous samples having the same chemistry but differe...
Citation Formats
R. Mohammad and Ş. Katırcıoğlu, “The structural and electronic properties of BN and BP compounds and BNxP1-x alloys,” JOURNAL OF ALLOYS AND COMPOUNDS, pp. 531–537, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/46835.