Ground-state properties of CoSi[sub 2] determined by a total-energy pseudopotential method

Journal Article · Wed Jun 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.16300· OSTI ID:7233693

Milman, V ^[1]; Lee, M H; Payne, M C ^[2]

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1. Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2. Department of Physics, Cambridge University, Cambridge CB3 0HE (United Kingdom)

We calculate the lattice properties and electronic structure of cobalt disilicide using an [ital ab] [ital initio] total-energy method with optimized pseudopotentials. Special attention is paid to the development of a soft robust pseudopotential for the 3[ital d] element Co. The calculated band structure of CoSi[sub 2] agrees well with the results of all-electron studies and the equilibrium lattice constant, bulk modulus, and zone-center phonon frequencies obtained are in good agreement with experimental data.

• DOE Contract Number: AC05-84OR21400
• OSTI ID: 7233693
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:23; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360103 -- Metals & Alloys-- Mechanical Properties
COBALT COMPOUNDS
COBALT SILICIDES
D STATES
ELECTRONIC STRUCTURE
ENERGY
ENERGY LEVELS
GROUND STATES
LATTICE PARAMETERS
PHONONS
QUASI PARTICLES
SILICIDES
SILICON COMPOUNDS
TRANSITION ELEMENT COMPOUNDS