The total energy of an element is the basic energy value from which other properties of the element can be calculated. Aluminum Arsenide (AlAs) and Indium Arsenide (InAs) are III – Arsenic binary semiconductors with indirect and direct energy band gap respectively. The total energy of each of them was calculated using the Projector Augmented Wave (PAW) method with the PBE-GGA for the exchange-correlation functional. The total energy were calculated and from the results gotten, the lattice constants were found to be 5.722Ǻ and 6.176Ǻ, the bulk modulus are 68.8 GPa and 50.5GPa respectively while the pressure derivative of the bulk modulus are 4.24 and 4.61 respectively, also the unit cell volumes were gotten as 316.100a.u3 and 397.445a.u3. The computed values are in close agreement with experimental values and that from other methods.
Ugwuagbo, K., MADU, C & MBAMALA, E (2019). TOTAL ENERGY CALCULATION OF AlAs AND InAs BINARY SEMICONDUCTORS USING THE PROJECTOR AUGMENTED WAVE METHOD. Afribary. Retrieved from https://track.afribary.com/works/total-energry-for-alas-and-inas
Ugwuagbo, Kingsley, et. al. "TOTAL ENERGY CALCULATION OF AlAs AND InAs BINARY SEMICONDUCTORS USING THE PROJECTOR AUGMENTED WAVE METHOD" Afribary. Afribary, 03 Jan. 2019, https://track.afribary.com/works/total-energry-for-alas-and-inas. Accessed 23 Nov. 2024.
Ugwuagbo, Kingsley, C. MADU and E. MBAMALA . "TOTAL ENERGY CALCULATION OF AlAs AND InAs BINARY SEMICONDUCTORS USING THE PROJECTOR AUGMENTED WAVE METHOD". Afribary, Afribary, 03 Jan. 2019. Web. 23 Nov. 2024. < https://track.afribary.com/works/total-energry-for-alas-and-inas >.
Ugwuagbo, Kingsley, C. MADU and E. MBAMALA . "TOTAL ENERGY CALCULATION OF AlAs AND InAs BINARY SEMICONDUCTORS USING THE PROJECTOR AUGMENTED WAVE METHOD" Afribary (2019). Accessed November 23, 2024. https://track.afribary.com/works/total-energry-for-alas-and-inas