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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…
Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations
Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Mohd Mahadi Halim +3
The mechanical, structural, electronic and magnetic properties of s-triazine sheet (C6N6) with embedded Mn atom (Mn-C6N6) is investigated under the influence of external environmen…
Theoretical studies on mechanical and electronic properties of -triazine sheet
Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Mohd Mahadi Halim +2
Mechanical and electronic properties of -triazine are studied using first-principles calculations based on density functional theory. The in-plane stiffness and bulk modulus for…
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…