Open AccessExploiting superspace to enable DFT calculations of modulated structures with disordered sites using the example of mullite
Author(s) -
Paul Benjamin Klar,
Xabier M. Aretxabaleta,
G. Madariaga
Publication year - 2018
Language(s) - English
Resource type - Conference proceedings
DOI - 10.3390/iecc_2018-05253
Subject(s) - supercell , harmonic , density functional theory , tetrahedron , modulation (music) , mullite , statistical physics , physics , mathematics , materials science , quantum mechanics , geometry , thunderstorm , ceramic , meteorology , acoustics , composite material