Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals

Vincent Cocula; Frank Starrost; Stuart C. Watson; Emily A. Carter

doi:10.1063/1.1609399

Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals

Vincent Cocula, Frank Starrost, Stuart C. Watson, Emily A. Carter

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24 Scopus citations

Abstract

A study is performed on spin-dependent pseudopotentials in the solid-state environment. The spin-dependent pseudopotentials reproduce properties of bulk crystals and transition metal atoms within real space density-functional theory (DFT) formalisms. The applications to bulk Ni, Cr and Fe and comparison with other pseudopotential methods show that the method provide an enhancement of the pseudopotential transferability.

Original language	English (US)
Pages (from-to)	7659-7671
Number of pages	13
Journal	Journal of Chemical Physics
Volume	119
Issue number	15
DOIs	https://doi.org/10.1063/1.1609399
State	Published - Oct 15 2003
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1609399

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title = "Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals",

abstract = "A study is performed on spin-dependent pseudopotentials in the solid-state environment. The spin-dependent pseudopotentials reproduce properties of bulk crystals and transition metal atoms within real space density-functional theory (DFT) formalisms. The applications to bulk Ni, Cr and Fe and comparison with other pseudopotential methods show that the method provide an enhancement of the pseudopotential transferability.",

author = "Vincent Cocula and Frank Starrost and Watson, \{Stuart C.\} and Carter, \{Emily A.\}",

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AU - Cocula, Vincent

AU - Starrost, Frank

AU - Watson, Stuart C.

AU - Carter, Emily A.

PY - 2003/10/15

Y1 - 2003/10/15

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AB - A study is performed on spin-dependent pseudopotentials in the solid-state environment. The spin-dependent pseudopotentials reproduce properties of bulk crystals and transition metal atoms within real space density-functional theory (DFT) formalisms. The applications to bulk Ni, Cr and Fe and comparison with other pseudopotential methods show that the method provide an enhancement of the pseudopotential transferability.

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Spin-dependent pseudopotentials in the solid-state environment: Applications to ferromagnetic and antiferromagnetic metals

Abstract

All Science Journal Classification (ASJC) codes

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