The geometry and electronic properties of NiAl
- 化学化工－已发表论文 
An ab initio method with mixed-basis norm-conserving non-local pseudopotential has been employed to study the geometry and electronic properties of transition metal aluminide NiAl. The structure-energy phase diagram, band structure, electronic density of states and valence electron charge density contours have been shown. The crystal structure, lattice constant, bulk modulus and band structures obtained by our calculation are in good agreement with other theoretical results and experimental data.