First-principles calculations of Mössbauer hyperfine parameters for solids and large molecules

Diana Guenzburger; Donald E Ellis; Z. Zeng

First-principles calculations of Mössbauer hyperfine parameters for solids and large molecules

Diana Guenzburger^*, Donald E Ellis, Z. Zeng

^*Corresponding author for this work

Physics and Astronomy

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

3 Scopus citations

Abstract

Electronic structure calculations based on density functional theory were performed for solids and large molecules. The solids were represented by clusters of 60-100 atoms embedded in the potential of the external crystal. Magnetic moments and Mössbauer hyperfine parameters were derived.

Original language	English (US)
Pages (from-to)	25-36
Number of pages	12
Journal	Hyperfine Interactions
Volume	113
Issue number	1-4
State	Published - Dec 1 1998

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Nuclear and High Energy Physics
Condensed Matter Physics
Physical and Theoretical Chemistry

Cite this

@article{f228264a6c954141b74982784cd91855,

title = "First-principles calculations of M{\"o}ssbauer hyperfine parameters for solids and large molecules",

abstract = "Electronic structure calculations based on density functional theory were performed for solids and large molecules. The solids were represented by clusters of 60-100 atoms embedded in the potential of the external crystal. Magnetic moments and M{\"o}ssbauer hyperfine parameters were derived.",

author = "Diana Guenzburger and Ellis, {Donald E} and Z. Zeng",

year = "1998",

month = dec,

day = "1",

language = "English (US)",

volume = "113",

pages = "25--36",

journal = "Hyperfine Interaction",

issn = "0304-3834",

publisher = "Springer Netherlands",

number = "1-4",

}

TY - JOUR

T1 - First-principles calculations of Mössbauer hyperfine parameters for solids and large molecules

AU - Guenzburger, Diana

AU - Ellis, Donald E

AU - Zeng, Z.

PY - 1998/12/1

Y1 - 1998/12/1

N2 - Electronic structure calculations based on density functional theory were performed for solids and large molecules. The solids were represented by clusters of 60-100 atoms embedded in the potential of the external crystal. Magnetic moments and Mössbauer hyperfine parameters were derived.

AB - Electronic structure calculations based on density functional theory were performed for solids and large molecules. The solids were represented by clusters of 60-100 atoms embedded in the potential of the external crystal. Magnetic moments and Mössbauer hyperfine parameters were derived.

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UR - http://www.scopus.com/inward/citedby.url?scp=2142705583&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:2142705583

SN - 0304-3834

VL - 113

SP - 25

EP - 36

JO - Hyperfine Interaction

JF - Hyperfine Interaction

IS - 1-4

ER -

First-principles calculations of Mössbauer hyperfine parameters for solids and large molecules

Abstract

ASJC Scopus subject areas

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