Akademik Veri Yönetim Sistemi
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, cilt.255, sa.6, 2018 (SCI-Expanded)
The structural, electronic, and mechanical properties, and dynamic stabilities of LiAu3B and LiAg3B ternary borides, and those of related LixAu9B3 (x=0, 1, 2) sub-structures have been investigated by density functional first-principles calculations. By using ultrasoft and norm-conserving pseudopotentials, it is presented that LiAu3B is thermodynamically, mechanically, and dynamically stable at the ambient conditions, while LiAg3B is mechanically stable only. Pressure-dependent properties of LiAu3B are also studied, and it is shown that the mechanical stability is maintained in the whole pressure range (0-50GPa), but the dynamic stability diminishes at about 20GPa. Due to the extraordinary deviation of the lattice parameters (a and c) in the range of 25-30GPa and the dynamic instability, a pressure-induced phase transition may be expected. By comparing the structural, electronic and mechanical properties of LixAu9B3 (x=0, 1, 2, and 3) structures, the effects of the Li-concentration on the physical properties of the structure are discussed.