New Approach to Energy-Band Calculations with Results for Lithium Metal

O'Keefe, Patricia M.; Goddard, William A.

doi:10.1103/physrevlett.23.300

Cited by 28 publications

(2 citation statements)

References 28 publications

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“…This should be compared to results reported by O'Keefe and Goddard [30]. They studied the energy bands in the bcc Li metal by means of a method developed by Goddard which has a certain resemblance to the AMO method.…”

Section: Resultsmentioning

confidence: 85%

A study of the AMO method as applied to the lithium metal. I. Review, results, and discussion

Calais

Sperber

1973

Int J of Quantum Chemistry

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AbstractsThe total electronic energy per atom in the lithium metal has been calculated for three different Fermi surfaces as a function of the internuclear distance. I n each case the optimized AMO energy as well as the total energy corresponding to doubly filled molecular orbitals (MO) has been calculated. For densities around the equjlibrium density the spherical Fermi surface yields the lowest energy whereas a cubic Fermi surface is preferred for low densities. For densities around the equilibrium there is no band splitting: the AMO energy coincides with the MO energy. The computations have been carried out within an LCAO approximation with overlap and multicenter-integrals calculated accurately.O n a calcult l'tnergie tlectronique totale par atome dans Ie mttal de lithium en fonction de la distance internucltaire pour trois formes difftrentes de la surface de Fermi. Dans chaque cas on a calculC I'tnergie optimiste dans la mtthode AMO ainsi que l'tnergie totale obtenue avec des orbitales moltculaires deux fois occuptes (MO). Pour les densitts tlectroniques prks de la densitt d'tquilibre on obtient l'tnergie la plus basse avec une surface de Fermi sphtrique, tandis qu'une surface de Fermi cubique est prtftrte pour les densitts plus petites. Aux environs de I'tquilibre il n'y a pas de stparation des bandes: I'tnergie AMO coincide avec I'tnergie MO. Les calculs ont ttt faits dans le cadre d'une approximation LCAO avec toutes les inttgrales multicentriques et de recouvrement calcultes avec grande prtcision.Die elektronische Gesamtenergie pro Atom in dem Litiummetall ist fur drei Formen der Fermioberflache als Funktion des Kernabstands berechnet worden. I n jedem Fall ist sowohl die optimisierte AMo-Energie als auch die doppelt besetzten Molekulorbitalen entsprechende Gesamtenergie (MO) berechnet worden. Fur Elektronendichten in der Nahe von der Gleichgewichtsdichte gibt die spharische Fermioberflache die tiefste Energie, wahrend eine kubische Fermioberflache fur kleine Elektronendichten vorgezogen wird. I n der Nahe von der Gleichgewichtsdichte tritt keine Bandaufspaltung auf: die AMO-Energie fallt mit der Mo-Energie zusammen. Die Berechnungen sind im Rahmen einer Lao-Naherung ausgefLihrt worden mit alle Uberlappungs-und Vielzentrenintegrale genau berechnet.

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Section: Resultsmentioning

confidence: 85%

A study of the AMO method as applied to the lithium metal. I. Review, results, and discussion

Calais

Sperber

1973

Int J of Quantum Chemistry

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“…0953-8984/89/376589 + 14 $02.50 @ 1989 IOP Publishing Ltd directions and inwards in the (100) directions. All but two calculations [3,4] envisage a single closed surface. Local models predict distortions in the range 4-7%, while the more recent many-body calculations in [5, 61 in which a non-local electron exchange term is included in the crystal potential agree on substantially smaller distortions in the range 1-3%.…”

Section: Motivation and Historical Surveymentioning

confidence: 99%

A de Haas-van Alphen effect study of the Fermi surface of lithium

Hunt¹,

Reinders

Springford

1989

J. Phys.: Condens. Matter

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The de Haas-van Alphen effect is used to study the Fermi surface of BCC lithium. The lithium is in the form of a dispersion of micrometre sized grains embedded in wax in order to suppress the low temperature martensitic transformation. A full characterisation of the lithium Fermi surface geometry is not possible, but the overall distortion in area is found to be 3.00+or-0.02%, from which the radial distortion is estimated as 4.8+or-0.3%. These distortions are significantly higher than those found by the many-body density functional calculations of Macdonald and the positron annihilation experiments of Oberli et al. The authors obtain from the measurements a probability distribution of de Haas-van Alphen frequencies over the whole Fermi surface. The cyclotron electron effective mass is measured as (2.10+or-0.06)m0. This work is an attempt to improve on the earlier work of Randles and Springford by exploiting the higher magnetic fields (13 T) and lower temperatures (20 mK) now available.

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5.2 Literature survey of calculations and experiments

Cracknell¹

Electron States and Fermi Surfaces of Elements

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New Approach to Energy-Band Calculations with Results for Lithium Metal

Abstract: Mead can be explained in terms of barrier distortion due to negative space charge within the insulator arising due to the occupation by electrons of deep traps therein.

Cited by 28 publications

References 28 publications

A study of the AMO method as applied to the lithium metal. I. Review, results, and discussion

A study of the AMO method as applied to the lithium metal. I. Review, results, and discussion

A de Haas-van Alphen effect study of the Fermi surface of lithium

5.2 Literature survey of calculations and experiments

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