Abstract
The crystallographic structure and electronic properties of Hf10B2 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 0 =0.85 and a bulk modulus value of B 0=232±13 GPa. The calculated V zz value at the hafnium site is linearly increasing as a function of the pressure induced volume reduction, while the V zz value at the boron site stays almost zero. The major contribution to the V 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.
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Halevy, I. et al. (2008). XRD, TDPAC and LAPW study of Hf10B2 under high pressure. In: Pasquevich, A., Rentería, M., Saitovitch, E.B., Petrilli, H. (eds) HFI/NQI 2007. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-85320-6_29
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DOI: https://doi.org/10.1007/978-3-540-85320-6_29
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