ScholarLens Back to search
2019•Unpublished venueRequires access

Investigation of Structural and Electronic Properties of AgGaX2(X=S,Se,Te) and CuSbX2(X=S,Se,Te) Compounds Using Density Functional Theory

Hamdollah Salehi, E. Gordanian, Rohollah Zare HassanAbad

Open publisher page 0 citations

Abstract

In this Research, structural and electronic properties of AgGaX2(X=S, Se, Te) and were studied using full potential linear augmented plane wave (FP-LAPW) within the framework of density functional theory using Wien2k code. The lattice constants, bulk modulus (B), and its first derivative (B') were calculated to investigate the structural properties. Total and partial density of states, band structure, and electron density were plotted to investigate the electronic properties of all materials. All compounds were semiconductors with direct bandgap energy in Γ point and the results are found to agree with the experiment. The orbital overlap was explained by using the partial density of states, also electron density shown that AgGaX2(X=S, Se, Te) and CuSbX2(X=S, Se ,Te) compounds have covalent bonds.

About this research paper

What this paper is about

In this Research, structural and electronic properties of AgGaX2(X=S, Se, Te) and were studied using full potential linear augmented plane wave (FP-LAPW) within the framework of density functional theory using Wien2k code. The lattice constants, bulk modulus (B), and its first derivative (B') were calculated to investigate the structural properties. Total and partial density of states, band structure, and electron density were plotted to investigate the electronic properties of all materials. All compounds were semiconductors with direct bandgap energy in Γ point and the results are found to agree with the experiment. The orbital overlap was explained by using the partial density of states, also electron density shown that AgGaX2(X=S, Se, Te) and CuSbX2(X=S, Se ,Te) compounds have covalent bonds.

Why it matters

A significance statement is not available in the OpenAlex record.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available abstract

In this Research, structural and electronic properties of AgGaX2(X=S, Se, Te) and were studied using full potential linear augmented plane wave (FP-LAPW) within the framework of density functional theory using Wien2k code. The lattice constants, bulk modulus (B), and its first derivative (B') were calculated to investigate the structural properties. Total and partial density of states, band structure, and electron density were plotted to investigate the electronic properties of all materials. All compounds were semiconductors with direct bandgap energy in Γ point and the results are found to agree with the experiment. The orbital overlap was explained by using the partial density of states, also electron density shown that AgGaX2(X=S, Se, Te) and CuSbX2(X=S, Se ,Te) compounds have covalent bonds.

Key concepts: WIEN2k, Density functional theory, Bulk modulus, Lattice constant, Electronic structure, Electronic band structure, Band gap, Density of states

Related papers

Related paper 1Related paper 2Related paper 3
Back to paper searchBrowse research topicsOriginal source
Investigation of Structural and Electronic Properties of AgGaX2(X=S,Se,Te) and CuSbX2(X=S,Se,Te) Compounds Using Density Functional Theory — Research Paper | ScholarLens