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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
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…
cond-mat.mtrl-sci2017
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…