SuperhardBC3in Cubic Diamond Structure

Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B4C4

“…[11][12][13][14][15][16] On the theoretical side, several state-of-the-art structure prediction theoretical approaches based on different algorithms have been applied to predict and design new B-C materials to complement experiments. 12,13,[16][17][18] One of the most successful examples is the structural determination of the newly synthesized cubic BC 3 (c-BC 3 ) using an unbiased swarm structure search, 18 the simulated x-ray diffraction and Raman peaks of predicted c-BC 3 phase with a large 64-atom unit cell are in excellent agreement with experimental data.…”

Pressure-induced structural phase transition in iron phosphide

“…were performed in the range of 0-150 GPa by using Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) code [19,20], designed to search for the structure possessing the lowest free energy at given pressure conditions. The effectiveness of this method has been demonstrated by recent successes in predicting high-pressure structures of various systems, ranging from elements to binary and ternary compounds [21][22][23][24][25][26][27]. The underlying ab initio structural relaxations and electronic calculations were performed using density functional theory within the Perdew-Bu rke-Ernzerh (PBE) of parameterization of the generalized gradient approximation (GGA) [28,29], as implemented in the VASP code [30].…”

Theoretical research on novel orthorhombic tungsten dinitride from first principles calculations

“…[26][27][28][29][30] The structural relaxations, electron localization function (ELF) and electronic band structure calculations were performed using the density functional theory within the local density approximation (LDA) 31,32 as implemented in the Vienna ab initio simulation package (VASP) code. 33 The electron-ion interaction was described by means of projector augmented wave (PAW) 34 respectively.…”