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High Pressure Study of HfNi Crystallographic and Electronic Structure

Halevy, I. and Salhov, S. and Yue, A. F. and Hu, J. and Yaar, I. (2004) High Pressure Study of HfNi Crystallographic and Electronic Structure. Hyperfine Interactions, 159 (1-4). pp. 357-362. ISSN 0304-3843. doi:10.1007/s10751-005-9119-y.

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The crystallographic structure and electronic properties of HfNi were studied as a function of pressure by combining X-ray diffraction results with the full potential linearized augmented plane wave (LAPW) calculations. No phase transition was observed up to a pressure of 35.3 GPa, with a total volume contraction of V/V_0 = 0.85, a bulk modulus value of B_0 = 52 ± 3 GPa and B_0 ′ = 1.29 ± 0.26. The calculated linear increase in the V_(zz) value as a function of the pressure induced volume reduction at the hafnium site was attributed mainly to the p–p contribution, while in the nickel site, a non negligible d–d contribution to V_(zz) is also observed, and attributed to the high 3d-partial DOS near the nickel nucleus. Based on the total electronic DOS at E_(Fermi) calculated for 0 K (N(E^0_(Fermi))), a value of 6.85 and 5.03 (mJ/mol/k^2) was calculated for the band contribution (γ_(band)) to the electronic specific heat coefficient (γ) at a pressure of 0 and 35.3 GPa, respectively.

Item Type:Article
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Additional Information:© Springer Science+Business Media, Inc. 2005.
Subject Keywords:bulk modulus; DOS; high pressure; LAPW; specific heat
Issue or Number:1-4
Record Number:CaltechAUTHORS:20190823-105107081
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Official Citation:Halevy, I., Salhov, S., Yue, A.F. et al. Hyperfine Interact (2004) 159: 357.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:98164
Deposited By: George Porter
Deposited On:23 Aug 2019 19:54
Last Modified:16 Nov 2021 17:37

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