Project(20871101)supported by the National Natural Science Foundation of China;Project(09C945)supported by the Scientific Research Fund of Hunan Provincial Education Department,China
First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadi...
Foundation item: Project (20871101) supported by the National Natural Science Foundation of China;Project (09C945) supported by the Scientific Research Fund of Hunan Provincial Education Department,China
First-principle calculation was used to investigate the magnetic properties, electronic structure and bonding mechanism of FeF2. By calculating the lattice parameters and magnetic moment as a function of effective int...