Electronic structure and ground-state properties of the actinide dioxides

Paul J. Kelly; M.S.S. Brooks

doi:10.1039/F29878301189

Electronic structure and ground-state properties of the actinide dioxides

Paul J. Kelly^*, M.S.S. Brooks

^*Corresponding author for this work

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

60 Citations (Scopus)

37 Downloads (Pure)

Abstract

We use the linear muffin-tin orbital method and the local density approximation to calculate the cohesive energies, equilibrium lattice constants and bulk moduli of ThO₂, UO₂ and PuO₂. These calculations provide a framework within which to discuss the bonding in this system. The band structure of UO₂ is examined in particular detail and its volume dependence is discussed.

Original language	English
Pages (from-to)	1189-1203
Number of pages	15
Journal	Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume	83
Issue number	7
DOIs	https://doi.org/10.1039/F29878301189
Publication status	Published - 1 Dec 1987
Externally published	Yes

Access to Document

10.1039/F29878301189

Kelly1987electronicFinal published version, 1.1 MB

Cite this

@article{d9ef444e7f094c928bc696b4bba6aacf,

title = "Electronic structure and ground-state properties of the actinide dioxides",

abstract = "We use the linear muffin-tin orbital method and the local density approximation to calculate the cohesive energies, equilibrium lattice constants and bulk moduli of ThO2, UO2 and PuO2. These calculations provide a framework within which to discuss the bonding in this system. The band structure of UO2 is examined in particular detail and its volume dependence is discussed.",

author = "Kelly, {Paul J.} and M.S.S. Brooks",

year = "1987",

month = dec,

day = "1",

doi = "10.1039/F29878301189",

language = "English",

volume = "83",

pages = "1189--1203",

journal = "Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics",

issn = "0300-9238",

publisher = "Royal Society of Chemistry",

number = "7",

}

TY - JOUR

T1 - Electronic structure and ground-state properties of the actinide dioxides

AU - Kelly, Paul J.

AU - Brooks, M.S.S.

PY - 1987/12/1

Y1 - 1987/12/1

N2 - We use the linear muffin-tin orbital method and the local density approximation to calculate the cohesive energies, equilibrium lattice constants and bulk moduli of ThO2, UO2 and PuO2. These calculations provide a framework within which to discuss the bonding in this system. The band structure of UO2 is examined in particular detail and its volume dependence is discussed.

AB - We use the linear muffin-tin orbital method and the local density approximation to calculate the cohesive energies, equilibrium lattice constants and bulk moduli of ThO2, UO2 and PuO2. These calculations provide a framework within which to discuss the bonding in this system. The band structure of UO2 is examined in particular detail and its volume dependence is discussed.

UR - http://www.scopus.com/inward/record.url?scp=0001344831&partnerID=8YFLogxK

U2 - 10.1039/F29878301189

DO - 10.1039/F29878301189

M3 - Article

AN - SCOPUS:0001344831

SN - 0300-9238

VL - 83

SP - 1189

EP - 1203

JO - Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics

JF - Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics

IS - 7

ER -

Electronic structure and ground-state properties of the actinide dioxides

Abstract

Access to Document

Other files and links

Fingerprint

Cite this