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

Research output: Contribution to journal › Article › peer-review

22 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

Access to Document

10.1063/1.1609399

Cite this

@article{1acaa3eb83dc4d52b842b22a2201d6a5,

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.}",

year = "2003",

month = oct,

day = "15",

doi = "10.1063/1.1609399",

language = "English (US)",

volume = "119",

pages = "7659--7671",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "15",

}

TY - JOUR

T1 - Spin-dependent pseudopotentials in the solid-state environment

T2 - Applications to ferromagnetic and antiferromagnetic metals

AU - Cocula, Vincent

AU - Starrost, Frank

AU - Watson, Stuart C.

AU - Carter, Emily A.

PY - 2003/10/15

Y1 - 2003/10/15

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=0242352656&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0242352656&partnerID=8YFLogxK

U2 - 10.1063/1.1609399

DO - 10.1063/1.1609399

M3 - Article

AN - SCOPUS:0242352656

SN - 0021-9606

VL - 119

SP - 7659

EP - 7671

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this