On the electronic structure of the new intermetallics' LnNi[sub 2]B[sub 2]C

Journal Article · Wed Jul 13 04:00:00 EDT 1994 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00093a037· OSTI ID:6915529

Miller, G J ^[1]

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1. Iowa State Univ., Ames, IA (United States)

The electronic structure of the new series of intermetallic compounds LnNi[sub 2]B[sub 2]C (Ln = lanthanide element) is calculated and discussed in terms of local chemical bonding in order to elucidate how superconductivity may be possible for some of these materials. The Fermi level occurs in a region that allows for a second-order Jahn-Teller mixing and can contribute to significant electron-phonon coupling in these systems. Moreover, the trend in the a lattice parameter for different Ln cations shifts the position of the x[sup 2]-y[sup 2] band, which significantly changes its occupation and affects the superconducting transition temperature. We also compare the electronic structures of LnNi[sub 2]B[sub 2]C with those from the related compounds LnNiBC. 20 refs., 7 figs., 2 tabs.

• OSTI ID: 6915529
• Journal Information: Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 116:14; ISSN JACSAT; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602 -- Other Materials-- Structure & Phase Studies
360606 -- Other Materials-- Physical Properties-- (1992-)
360607* -- Other Materials-- Superconducting Properties-- (1992-)
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALLOYS
BORON COMPOUNDS
CARBON COMPOUNDS
CHEMICAL BONDS
COUPLING
DATA
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRON-PHONON COUPLING
ELECTRONIC STRUCTURE
ENERGY LEVELS
FERMI LEVEL
INFORMATION
INTERMETALLIC COMPOUNDS
JAHN-TELLER EFFECT
MATHEMATICAL MODELS
NICKEL COMPOUNDS
NUMERICAL DATA
PHYSICAL PROPERTIES
RARE EARTH COMPOUNDS
SUPERCONDUCTIVITY
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENT COMPOUNDS
TRANSITION TEMPERATURE