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Physics of the Solid State

, Volume 60, Issue 12, pp 2381–2401 | Cite as

Structural, Elastic, Electronic Properties and Interatomic Interactions in Metallic Tetraboride Series MB4 (M = Ru, Rh, Pd, Os, Ir, and Pt) Obtained from FLAPW–GGA Calculations

  • D. V. SuetinEmail author
METALS
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Abstract

The report presents the results of systematic first-principle FLAPW–GGA calculations of a series of metallic tetraborides MB4 (where M = Ru, Rh, Pd, Os, Ir, and Pt) with space groups Pmmn, Immm, R-3m, and Pnnm. Their equilibrium structural parameters, cohesion and formation energies, elastic constants, anisotropies, Vickers microhardnesses, Debye temperatures, sound velocities, as well as electronic properties and interatomic interactions are estimated and analyzed as compared to each other and the available theoretical data.

Notes

ACKNOWLEDGMENTS

This work was performed in the framework of the State Task to the Russian Academy of Sciences, theme no. AAAAA-A16-116122810214-9.

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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  1. 1.Institute of Solid State Chemistry, Ural Branch, Russian Academy of SciencesYekaterinburgRussia

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