FLAPWFull-Potential Linearized Augmented Plane-Wave
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The ab initio total energy calculation was performed for an ideal Prussian blue lattice, that is, AM[Fe[(CN).sub.6]] (A = Li, Na, K, Rb, and Cs; M = Co, Ni, Mn, and Cd), using the program package WIEN2k [24] for the full potential linear augmented wave (FLAPW) method.
We use first-principles full-potential linearized augmented plane wave(FLAPW) method based on the generalized gradient approximation (GGA) [20] for the exchange-correlation potential within the framework of density-functional theory [21] to perform the computations.
Chandran, Determination of elastic constants of titanium diboride ([TiB.sub.2]) from first principles using FLAPW implementation of the density-functional theory, Computational Mater.