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Ab intio study of Yni4Si under pressure

Pugaczowa-Michalska M., Falkowski M., Kowalczyk A.

Materials Science Poland

2008

Vol. 26, No. 4

1015--1019

In the framework of the density functional theory, we study conditions of formation of YNi4Si and its electronic properties under pressure. Within the local density approximation (LDA) used in calculation, the equilibrium volume and the bulk modulus are obtained. The theoretical electronic specific heat coefficient γ (12.32 mJ/(f.u. mol K2)) derived from the density of states at the Fermi energy at ambient pressure and the experimental value of γ (13 mJ/(mol K2)) are in a reasonable agreement.

Electronic structure of the intermetallic rare earth compounds

Szytuła A., Gomółka D., Jezierski A., Penc B., Wawrzyńska E., Winiarski A.

Materials Science Poland

2006

Vol. 24, No. 3

557--561

The electronic structures of intermetallic rare earth compounds of different compositions: RMn2Ge2 (R = Nd, Sm), R3Mn4Sn4 (R = La, Ce, Nd), Ce3Ag4X4 (X = Ge, Sn), and Ce2MnGe6, have been investigated. XPS measurements were performed using a commercial LHS10 spectrometer. The valence band and core-level states have been analysed. In Mn compounds, the Mn 3d state forms a broad band near the Fermi level. The analysis of XPS spectra using the Gunnarsson-Schönhammer model gives the coupling parameters (hybridisation energy) between the R 4f states and electrons of the conduction band

Electronic Aspect of Intercalation in Layered, Spinel and Olivine Type Cathode Materials

Molenda J.

Polish Journal of Chemistry

2004

Vol. 78 / nr 9

1413-1421

The ability and efficiency of lithium intercalation into transition metal compounds has been found to depend strongly on their electronic structure. This work is a brief review of physicochemical properties of intercalated transition metal compounds with layered, spinel or olivine type structure in order to correlate their microscopic electronic properties i.e. the nature of electronic states with the efficiency of lithium intercalation process which is directed by the chemical diffusion coefficient of lithium. The data concerning cell voltages and character of discharge curves for various materials are correlated with the nature of chemical bonding and electronic structure. The nature of the metallic type conductivity of doped phospho-olivine is discussed and some fundamental arguments against the bulk nature of the observed high electronic conductivity are presented.