Electronic structures of LiFePO4 and related materials - Wake Forest ...
Electronic structures of LiFePO4 and related materials - Wake Forest ...
Electronic structures of LiFePO4 and related materials - Wake Forest ...
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Details on constructing the PAW basis <strong>and</strong> projector functionsFor each all-electron basis function φ i (r), we need to construct corresponding pseudo-basisfunctions ˜φ i (r) <strong>and</strong> projector functions ˜p i (r). Two slightly different variations:• Blöchl’s scheme (PR B 50, 17953 (1994)): choose shape <strong>of</strong> ˜p i (r) <strong>and</strong> derive ˜φ i (r).• V<strong>and</strong>erbilt’s scheme (PR B 41, 7892 (1990)): choose shape <strong>of</strong> ˜φ i (r) <strong>and</strong> derive ˜p i (r).Example for 3d functions <strong>of</strong> Fe:30.152.52p(r)~Bloechl schemeV<strong>and</strong>erbilt scheme0.1Bloechl schemeV<strong>and</strong>erbilt scheme1.5F(q)1φ(r)0.050.5~φ(r)00 0.5 1r (bohr)1.5 200 2 4 6q (bohr) -1Basis <strong>and</strong> projector functions F (q) ≡ ¯˜p(q)¯˜φ(q)q211
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