Application of a tight-binding total-energy method for FeAl

作者：Sang H. Yang, Michael J. Mehl, D. A. Papaconstantopoulos, Michael Scott · 发表于：Journal of Physics Condensed Matter · 年份：2002 · DOI：10.1088/0953-8984/14/8/317 · 被引用次数：16 · 研究领域：Intermetallics and Advanced Alloy Properties、Advanced Chemical Physics Studies、Heusler alloys: electronic and magnetic properties

The Naval Research Laboratory tight-binding (TB) method accurately describes the electronic and mechanical properties of many elemental systems, including semiconductors, simple metals, and transition metals. We report an extension of the method to an intermetallic compound, Fe x Al 1- x . We found a set of non-orthogonal TB parameters which reproduced the electronic structure and total energy versus volume of a set of first-principles linearized augmented-plane-wave (LAPW) calculations for the B1 (NaCl), B2 (CsCl), D0 3 (Fe 3 Al), C11 b (MoSi 2 ), and B32 (NaTl) structures. Structural properties, such as lattice constants and bulk moduli, and electronic properties, such as the densities of states and energy bands, are reproduced well. In addition, quantities that were not fitted, such as elastic constants, are found to be in very good agreement with independent LAPW calculations.