An Investigation of s-d promotion at high pressure with the Projector Augmented Wave method*

The PAW(1) method for ab initio density functional calculations combines advantages of both pseudopotential (PP) and all-electron (AE) methods. The PAW method provides accuracy comparable to AE methods, core-sensitive calculations, and ab initio molecular dynamics with large systems. The requirement for high accuracy in the determination of s-d promotion pressures in transition metals serves as a proving ground for the accuracy of the PAW method. We present PAW, PP, and AE APW+lo results for the case of Molybdenum, for which there is significant disagreement among recent ab initio predictions above 600 GPa. 1. P.E. Blochl, Physical Review B, 50, 17953 (1994)