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2015•AIP conference proceedingsRequires access

Study of aluminium pnictides by using full potential linearized augmented plane wave (FP-LAPW) method

Rebecca Lalngaihawmi, Benjamin Vanlalruata, Ananya Shankar, P. Raics, Sandeep Sandeep, Ram Kumar Thapa

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Abstract

The optimized crystal structure, energy band structures, density of states (DOS) and optical properties of AlX (X= As, Sb & P) were investigated using full potential linearized augmented plane wave method (FP-LAPW). The exchange-correlation potential was treated using the generalized gradient approximation (GGA). We have also used modified Backe-Johnson (mBJ) method to improve the band gap result. The calculated results such as band gaps are in good agreement with the previous experimental data. The band gaps calculated within mBJ are 1.6 eV, 2.1 eV and 2.3 eV for AlAs, AlSb & AlP respectively.

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What this paper is about

The optimized crystal structure, energy band structures, density of states (DOS) and optical properties of AlX (X= As, Sb & P) were investigated using full potential linearized augmented plane wave method (FP-LAPW). The exchange-correlation potential was treated using the generalized gradient approximation (GGA). We have also used modified Backe-Johnson (mBJ) method to improve the band gap result. The calculated results such as band gaps are in good agreement with the previous experimental data. The band gaps calculated within mBJ are 1.6 eV, 2.1 eV and 2.3 eV for AlAs, AlSb & AlP respectively.

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Available abstract

The optimized crystal structure, energy band structures, density of states (DOS) and optical properties of AlX (X= As, Sb & P) were investigated using full potential linearized augmented plane wave method (FP-LAPW). The exchange-correlation potential was treated using the generalized gradient approximation (GGA). We have also used modified Backe-Johnson (mBJ) method to improve the band gap result. The calculated results such as band gaps are in good agreement with the previous experimental data. The band gaps calculated within mBJ are 1.6 eV, 2.1 eV and 2.3 eV for AlAs, AlSb & AlP respectively.

Key concepts: Plane wave, Electronic band structure, Band gap, Aluminium, Crystal (programming language), Plane (geometry), Condensed matter physics, Plane wave expansion

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