The structural and electronic properties of BAs and BP compounds and BPxAs1-x alloys

Date

2009-10-19

Author

Mohammad, Rezek
Katırcıoğlu, Şenay

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

205
views

0
downloads

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, 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 BPxAs1-x alloys for obtaining the variation of the equilibrium lattice constants, bulk moduli. and minimum energy gaps as a function of the phosphorus concentration within the range of 0 < x < 1. It is found that, while the equilibrium lattice constants of BPxAs1-x alloys follow the corresponding values of Vegard's linear rule closely, the bulk moduli and energy gaps leave the values of linear concentration dependence rule by a small and non-smooth bowing

Subject Keywords

Mechanical Engineering, Materials Chemistry, Mechanics of Materials, Metals and Alloys

URI

https://hdl.handle.net/11511/35296

Journal

JOURNAL OF ALLOYS AND COMPOUNDS

DOI

https://doi.org/10.1016/j.jallcom.2009.06.042

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

The structural and electronic properties of BN and BP compounds and BNxP1-x alloys Mohammad, Rezek; Katırcıoğlu, Şenay (Elsevier BV, 2009-06-10) 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 structur...
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...
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...
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...
Effects of synthesis, doping methods and metal content on thermoluminescence glow curves of lithium tetraborate Kayhan, Mehmet; Yılmaz, Ayşen (Elsevier BV, 2011-07-28) Lithium tetraborate: Li(2)B(4)O(7), (LTB) has been synthesized and doped with various Mn content by different methods, such as, high temperature solid state synthesis and solution assisted synthesis methods. Powder XRD results proved the formation of solid-solution by replacing Mn with Li ions in LTB lattice at lower amount of Mn doping, for example 0.1-3.0% Mn doping. In this research TL glow curves of Mn doped lithium tetraborate (LTB: Mn) produced by using different synthesis and doping methods and the e...

Citation Formats

R. Mohammad and Ş. Katırcıoğlu, “The structural and electronic properties of BAs and BP compounds and BPxAs1-x alloys,” JOURNAL OF ALLOYS AND COMPOUNDS, pp. 687–694, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/35296.