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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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| creator | Halevy, I. Beck, A Yaar, I Kahane, S Levy, O Auster, E Ettedgui, H Caspi, E Rivin, O et. al |
| description | 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. |
| doi_str_mv | 10.1007/978-3-540-85320-6_29 |
| format | book_chapter |
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| fulltext | fulltext |
| identifier | ISSN: 0304-3843 |
| ispartof | Hyperfine interactions, 2008, Vol.177 (1-3) |
| issn | 0304-3843 1572-9540 |
| language | eng |
| recordid | cdi_osti_scitechconnect_980687 |
| source | Springer Link |
| 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 |
| title | XRD, TDPAC and LAPW Study of Hf10B2 Under High Pressure |
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