First-principles elastic constants and electronic structure ofand PtSi
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- 15 March 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 63 (13), 134112
- https://doi.org/10.1103/physrevb.63.134112
Abstract
We have carried out a first-principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal and orthorhombic PtSi. We have calculated all of the equilibrium structural parameters for both phases: the a and c lattice constants for and the a, b, and c lattice constants and four internal structural parameters for PtSi. These results agree closely with experimental data. We have also calculated the zero-pressure elastic constants, confirming prior results for pure Pt and Si and predicting values for the six (nine) independent, nonzero elastic constants of (PtSi). These calculations include a full treatment of all relevant internal displacements induced by the elastic strains, including an explicit determination of the dimensionless internal displacement parameters for the three strains in for which they are nonzero. We have analyzed the trends in the calculated elastic constants, both within each material as well as among the two silicides and the pure Pt and Si phases. The calculated electronic structure confirms that the two silicides are poor metals with a low density of states at the Fermi level, and consequently we expect that the Drude component of the optical absorption will be much smaller than in good metals such as pure Pt. This observation, combined with the topology found in the first-principles spin-orbit split band structure, suggests that it may be important to include the interband contribution to the optical absorption, even in the infrared region.
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This publication has 23 references indexed in Scilit:
- Nonsingular Hankel functions as a new basis for electronic structure calculationsJournal of Mathematical Physics, 1998
- Valence band spectra of 4d and 5d silicidesJournal of Physics: Condensed Matter, 1997
- Current transport mechanisms studied by I-V-T and IR photoemission measurements on a P-doped PtSi Schottky diodeSolid-State Electronics, 1993
- The dependence of Schottky barrier potential on substrate orientation in PtSi infrared diodesJournal of Applied Physics, 1990
- First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and MoPhysical Review B, 1983
- Transition metal silicides: aspects of the chemical bond and trends in the electronic structureJournal of Physics C: Solid State Physics, 1981
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980
- Finite strain isotherm and velocities for single‐crystal and polycrystalline NaCl at high pressures and 300°KJournal of Geophysical Research, 1978
- Crystal structure and linear thermal expansitivities of platinum silicide and platinum germanideActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1973
- The Compressibility of Media under Extreme PressuresProceedings of the National Academy of Sciences of the United States of America, 1944