XRD, TDPAC and LAPW Study of Hf10B2 Under High Pressure

The crystallographic structure and electronic properties of Hf{sup 10}B{sub 2} were studied as a function of pressure by combining X-ray diffraction measurements with full potential linearized augmented plane wave (LAPW) calculations. No phase transition was observed up to a pressure of 30.8 GPa, wi...

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Bibliographic Details
Main Authors: Halevy, I., Beck, A, Yaar, I, Kahane, S, Levy, O, Auster, E, Ettedgui, H, Caspi, E, Rivin, O, et. al
Format: Book Chapter
Language:English
Subjects:
BORON
CONTRACTION
COUPLING
CRYSTAL STRUCTURE
ELECTRONS
FUNCTIONS
HAFNIUM
MATERIALS SCIENCE
national synchrotron light source
POTENTIALS
PRESSURE RANGE MEGA PA 10-100
REDUCTION
VOLUME
X-RAY DIFFRACTION
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Summary:The crystallographic structure and electronic properties of Hf{sup 10}B{sub 2} were studied as a function of pressure by combining X-ray diffraction measurements with full potential linearized augmented plane wave (LAPW) calculations. No phase transition was observed up to a pressure of 30.8 GPa, with a total volume contraction of V/V{sub 0}=0.85 and a bulk modulus value of B{sub 0}=232 {+-}13 GPa. The calculated V{sub zz} value at the hafnium site is linearly increasing as a function of the pressure induced volume reduction, while the V{sub zz} value at the boron site stays almost zero. The major contribution to the V{sub zz} value at the hafnium site comes from a p-p contribution next to the probe nucleus, with a relatively large d-d contribution of about 25%. This unusual large d-d contribution arises from the hafnium p-d electrons coupling.
ISSN:0304-3843
1572-9540
DOI:10.1007/978-3-540-85320-6_29