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Title: First-principles calculation of the structural stability of 6d transition metals

Abstract

The phase stability of the 6d transition metals (elements 103-111) is investigated using first-principles electronic-structure calculations. Comparison with the lighter transition metals reveals that the structural sequence trend is broken at the end of the 6d series. To account for this anomalous behavior, the effect of relativity on the lattice stability is scrutinized, taking different approximations into consideration. It is found that the mass-velocity and Darwin terms give important contributions to the electronic structure, leading to changes in the interstitial charge density and, thus, in the structural energy difference.

Authors:
 [1];  [1];  [2];  [3]
  1. Department of Materials Science and Engineering, Applied Materials Physics, KTH Royal Institute of Technology, Stockholm SE-100 44 (Sweden)
  2. (Sweden)
  3. (Hungary)
Publication Date:
OSTI Identifier:
21596865
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 84; Journal Issue: 11; Other Information: DOI: 10.1103/PhysRevB.84.113104; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; APPROXIMATIONS; CHARGE DENSITY; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; ELECTRONIC STRUCTURE; INTERSTITIALS; MASS; PHASE STABILITY; TRANSITION ELEMENTS; VELOCITY; CALCULATION METHODS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ELEMENTS; EVALUATION; METALS; POINT DEFECTS; SIMULATION; STABILITY

Citation Formats

Oestlin, A., Vitos, L., Department of Physics and Materials Science, Uppsala University, P.O. Box 516, SE-75120 Uppsala, and Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest. First-principles calculation of the structural stability of 6d transition metals. United States: N. p., 2011. Web. doi:10.1103/PHYSREVB.84.113104.
Oestlin, A., Vitos, L., Department of Physics and Materials Science, Uppsala University, P.O. Box 516, SE-75120 Uppsala, & Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest. First-principles calculation of the structural stability of 6d transition metals. United States. doi:10.1103/PHYSREVB.84.113104.
Oestlin, A., Vitos, L., Department of Physics and Materials Science, Uppsala University, P.O. Box 516, SE-75120 Uppsala, and Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest. Thu . "First-principles calculation of the structural stability of 6d transition metals". United States. doi:10.1103/PHYSREVB.84.113104.
@article{osti_21596865,
title = {First-principles calculation of the structural stability of 6d transition metals},
author = {Oestlin, A. and Vitos, L. and Department of Physics and Materials Science, Uppsala University, P.O. Box 516, SE-75120 Uppsala and Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest},
abstractNote = {The phase stability of the 6d transition metals (elements 103-111) is investigated using first-principles electronic-structure calculations. Comparison with the lighter transition metals reveals that the structural sequence trend is broken at the end of the 6d series. To account for this anomalous behavior, the effect of relativity on the lattice stability is scrutinized, taking different approximations into consideration. It is found that the mass-velocity and Darwin terms give important contributions to the electronic structure, leading to changes in the interstitial charge density and, thus, in the structural energy difference.},
doi = {10.1103/PHYSREVB.84.113104},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 11,
volume = 84,
place = {United States},
year = {2011},
month = {9}
}