2 papers
cond-mat.mtrl-sci2019
Generation of ground state structures and electronic properties of ternary AlTiNi clusters (x+y+z=6) with a two-stage DFT global search approach
Pin Wai Koh, Tiem Leong Yoon, Thong Leng Lim +2
The structural and electronic properties of ternary AlxTiyNiz clusters, where x, y, and z are integers and x + y + z = 6 are investigated. Both SVWN and B3LYP exchange-correlation…
cond-mat.mtrl-sci2017
Effects of Hubbard term correction on the structural parameters and electronic properties of wurtzite Zn
E. S. Goh, J. W. Mah, T. L. Yoon
The effects of including the Hubbard on-site Coulombic correction to the structural parameters and valence energy states of wurtzite ZnO was explored. Due to the changes in the str…