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Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.
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1998 (English)In: JOURNAL OF APPLIED PHYSICS, ISSN 0021-8979, Vol. 84, no 9, 4891-4904 p.Article in journal (Other scientific) Published
Abstract [en]

A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi2 and we calculate the elastic constants using a full potential linear muffin-tin o

Place, publisher, year, edition, pages
AMER INST PHYSICS , 1998. Vol. 84, no 9, 4891-4904 p.
Keyword [en]
CUBIC TRANSITION-METALS; ELECTRONIC-STRUCTURE; MELTING-TEMPERATURE; SINGLE-CRYSTALS; PHASE-STABILITY; CONSTANTS; ALLOYS; SOLIDS; ZRAL3; BAND
Identifiers
URN: urn:nbn:se:uu:diva-67499OAI: oai:DiVA.org:uu-67499DiVA: diva2:95410
Note
Addresses: Ravindran P, Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, Box 530, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden. Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 8754Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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