Theoretical study of III–V yttrium compounds

Phonon instabilities leading to structural phase transition in YN and YP: A first-principles study

“…The calculated structural parameters for ground state phases, namely the equilibrium lattice parameter a, and the bulk modulus B, are given in Table 1, with available theoretical and experimental values. Good agreement is found between our results and experimental measurements [25,26] as well as other first-principles calculations [1][2][3][4][5][6][7][8][9][10][11] (also see Refs. [27][28][29] for more related information).…”

“…Total static energy calculations [2,4,5,[7][8][9] in the framework of density functional theory predicted NaCl (B1)-CsCl(B2) phase transition at 54.7-138 GPa for YN and at 55.9-65.5 GPa for YP. On the other hand recent first-principles pseudopotential calculations [9] have addressed the mechanical stability of the rocksalt phase of YN and YP under pressure.…”

“…The earliest calculations [2,4,5,[7][8][9] have been carried out to probe the high pressure transition of YN and YP. However, they were severely limited by the static total energy calculations.…”

“…Recently firstprinciples calculations [1][2][3][4][5][6][7][8][9][10][11] have addressed the electronic, dynamical, and high pressure properties of YN, and YP.…”

First-principles prediction of the structural and electronic properties of GaxY1−xN compounds

“…YN is also expected to be transformed to the CsCl (B2) phase under high pressure [17,18,39]. Recently, Berkok et al [33] predicted that the possibility of two other phase transitions from cubic rock-salt (B1) structure to the orthorhombic CaSi (Cmmc) structure above 252.5 GPa and to the tetragonal AuCu (P4/mmm) structure at 303.017 GPa.…”