Concepedia

Relations of electronic energies and magnetic moments of tetra-3d metal (Mn, Fe, Co and Ni) nitrides calculated using a plane-wave basis method

Y. Imai, Yasuhiko Takahashi, Toshiya Kumagai

Journal of Magnetism and Magnetic Materials · 2010 · 49 citations · 15 references

Concepts

Natural SciencesChemistryPhysicsComputational ChemistryInorganic ChemistryQuantum ChemistryAb Initio MethodsMagnetic Properties Of SolidsMagnetism Of Inorganic CompoundsMolecular Orbital TheoryTransition Metal ChemistryTransition Metal ComplexesElectronic Structure Of Metal ComplexesMagnetic Properties Of Transition Metal ComplexesMagnetism Of Transition Metal ComplexesPlane-wave ApproximationPlane-wave Basis SetsTransition Metal MagnetismTransition Metal Nitrides

References

15

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

Natural Sciences, Physics, Computational Physics +14

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

Natural Sciences, Chemistry, Physics +16

Nonlinear ionic pseudopotentials in spin-density-functional calculations

Steven G. Louie, Sverre Froyen, Marvin L. Cohen · Physical review. B, Condensed matter · 1982 · 2.3K citations

Natural Sciences, Chemistry, Physics +12