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Ab initio calculation of magnetism in Fe, Co and Ni

✍ Scribed by Pavão, Antonio C.; Santos, José R.S.; Taft, Carlton A.


Book ID
126709800
Publisher
Taylor and Francis Group
Year
2009
Tongue
English
Weight
141 KB
Volume
35
Category
Article
ISSN
0892-7022

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Fe and Ni AB initio effective potentials
✍ C.F. Melius; B.D. Olafson; W.A. Goddard III 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 667 KB

We present effective potentials to rephce the Ar core electrons of Fe md Ni: These effective poten;'irs are obtained from ab initio ground state wavefunctions of Fe and Ni and are tested by comparing tith ab initio SCF c&ulations far excited states of Fe, Fe+, Fc"+,'F?, Ni, Ni+, Ni2+, and the FcH+ m