Fermi surface properties of AB3 (A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure

Ram, S and V, Kanchana and Svane, A and Dugdale, S B and Christensen, N E (2013) Fermi surface properties of AB3 (A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure. Journal of Physics Condensed Matter, 25 (15). ISSN 0953-8984

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The electronic structures, densities of states, Fermi surfaces and elastic properties of AB3 (A =La, Y; B =Pb, In, Tl) compounds are studied under pressure using the full-potential linear augmented plane wave (FP-LAPW) method within the local density approximation for the exchange-correlation functional and including spin-orbit coupling. Fermi surface topology changes are found for all the isostructural AB3 compounds under compression (at V/V0 = 0.90 for LaPb3 (pressure = 8 GPa), at V/V 0 = 0.98 for AIn3 (pressure = 1.5 GPa), at V/V0 = 0.80 for ATl3 (pressure in excess of 18 GPa)) apart from YPb 3, although its electronic structure at zero pressure is very similar to that of LaPb3. For LaPb3 a softening of the C 44 elastic constant under pressure (equivalent to 8 GPa) may be related to the appearance of a new hole pocket around the X point. From the calculated elastic properties and other mechanical properties, all the compounds investigated are found to be ductile in nature with elastic anisotropy. The states at the Fermi level (EF) are dominated by B p states with significant contributions from the A d states. For the La compounds, small hybridizations of the La f states also occur around EF

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IITH Creators:
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Item Type: Article
Uncontrolled Keywords: Densities of state; Elastic anisotropy; Elastic properties; Exchange-correlation functionals; Fermi surface topology; Full-potential linear augmented plane waves; Isostructural; Spin-orbit couplings
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 01 Dec 2014 07:02
Last Modified: 14 Aug 2017 09:22
URI: http://raiith.iith.ac.in/id/eprint/1076
Publisher URL: https://doi.org/10.1088/0953-8984/25/15/155501
OA policy: http://www.sherpa.ac.uk/romeo/issn/0953-8984/
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