Research Paper | Material Science | Nepal | Volume 6 Issue 6, June 2017
First Principle Calculation of Lattice Constants for Generalised Quasirandom Structures of Ingan Alloy
R. Sharma, S. Maharjan
Abstract: This paper presents calculations of ground state total energy of InGaN alloy carried out in a disordered quasirandom structure for a triclinic super cell. This structure replicates the disorder and composition effect in the alloy. First principle calculations within the density functional theory with the local density approximation approach is employed to accurately determine the lattice constants for different concentration ratios of the alloy. We provide precise results of quasirandom structures of the alloy and their lattice constants with the total energy of the system for the entire range of compositions with their respective parameters.
Keywords: Ground State, DFT, LDA, XC, SCF
Edition: Volume 6 Issue 6, June 2017,
Pages: 1817 - 1826
How to Cite this Article?
R. Sharma, S. Maharjan, "First Principle Calculation of Lattice Constants for Generalised Quasirandom Structures of Ingan Alloy", International Journal of Science and Research (IJSR), https://www.ijsr.net/get_abstract.php?paper_id=ART20174558, Volume 6 Issue 6, June 2017, 1817 - 1826
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