Applications of the NRL tight-binding method to magnetic systems | Zendy

Michael J. Mehl | Zendy; D. A. Papaconstantopoulos | Zendy; I. I. Mazin | Zendy; N. C. Bacalis | Zendy; Warren E. Pickett | Zendy

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Applications of the NRL tight-binding method to magnetic systems

Author(s) -

Michael J. Mehl,

D. A. Papaconstantopoulos,

I. I. Mazin,

N. C. Bacalis,

Warren E. Pickett

Publication year - 2001

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.1356031

Subject(s) - ferromagnetism , tight binding , condensed matter physics , ground state , magnetic semiconductor , phonon , materials science , electronic structure , physics , atomic physics

The NRL developed tight-binding method has been very successful in describing the properties of nonmagnetic elemental metals and semiconductors with accuracy comparable to first-principles methods. In this article we discuss extensions of the method to magnetic systems. We first show that the method correctly predicts equilibrium ground state structures, elastic constants, and phonon frequencies in ferromagnetic iron. We also show how the magnetic calculations can be extended to noncollinear systems, focusing on the electronic behavior of iron. © 2001 American Institute of Physics. @DOI: 10.1063/1.1356031#

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