Effect of substitutions and defects in half-Heusler FeVSb studied by electron transport measurements and KKR-CPA electronic structure calculations
- Laboratoire de Physique des Materiaux, Ecole des Mines INPL, Parc du Saurupt, 54042 Nancy Cedex (France)
The structural and electron transport properties of the pure and Co-, Ti-, and Zr-substituted FeVSb half-Heusler phases have been investigated using x-ray diffraction, Moessbauer spectroscopy, and Electron Probe Microscopy Analysis as well as resistivity, thermopower, and Hall effect measurements in the 80-900 K temperature range. In a parallel study, the electronic structures of FeVSb and the aforementioned alloys were calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) in the LDA framework. The electronic densities of states and dispersion curves were obtained. The crystal structure stability and site preference analysis were addressed using total energy computations. Most of these experimental results correspond to electronic structure computations only if they take into account extra crystal defects such as antisite defects or vacancies present to various extents in the samples. Indeed a remarkable variation of KKR-CPA density of states occurring both in FeVSb and FeV{sub 1-x}Zr{sub x}Sb including defects may explain why FeVSb is not fully semiconducting as well as why there is a change of the thermopower sign in the FeV{sub 1-x}Zr{sub x}Sb versus x content.
- OSTI ID:
- 20662166
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 70, Issue 18; Other Information: DOI: 10.1103/PhysRevB.70.184207; (c) 2004 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANTIMONY ALLOYS
COBALT
CRYSTALS
DEFECTS
DENSITY FUNCTIONAL METHOD
ELECTRIC CONDUCTIVITY
ELECTRON PROBES
ELECTRONIC STRUCTURE
ELECTRONS
HALL EFFECT
IRON ALLOYS
MICROSCOPY
MOESSBAUER EFFECT
TEMPERATURE RANGE 0065-0273 K
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K
TITANIUM
VACANCIES
VANADIUM ALLOYS
X-RAY DIFFRACTION
ZIRCONIUM