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Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-9317-6205
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
2017 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 97, no 15, 1243-1264 p.Article in journal (Refereed) Published
Abstract [en]

We scrutinise the muffin-tin approximation and the screening within the framework of the Exact Muffin-Tin Orbitals method in the case of cubic and tetragonal crystal symmetries. Systematic total energy calculations are carried out for the Bain path including the body-centred cubic and face-centred cubic structures for a set of simple and transition metals. The present converged results in terms of potential sphere radius (S) and hard sphere radius (b) are in good agreement with previous theoretical calculations. We demonstrate that for all structures considered here, potential sphere radii around and slightly larger than the average Wigner–Seitz radius (w) yield accurate total energy results whereas S values smaller than w give large errors. It is shown that for converged total energies hard spheres with radii b = 0.7–0.8w should be used for an efficient screening within real space clusters consisting typically of 70–90 lattice sites. The less efficient convergence of the total energy in the case of small hard spheres is ascribed to the delocalisation of the screened spherical waves, which leads to inaccurate interstitial overlap matrix. The above conclusions are not significantly affected by the volume of the system.

Place, publisher, year, edition, pages
Taylor and Francis Ltd. , 2017. Vol. 97, no 15, 1243-1264 p.
Keyword [en]
The Bain path, The Exact Muffin-Tin Orbital (EMTO) method, Transition metals, Crystal symmetry, Tin, Bain paths, Body-centred cubic, Exact muffin-tin orbitals methods, Face-centred cubic, Tetragonal crystals, Theoretical calculations, Total energy calculation, Spheres
National Category
Philosophy
Identifiers
URN: urn:nbn:se:kth:diva-207318DOI: 10.1080/14786435.2017.1293862ISI: 000399958500005ScopusID: 2-s2.0-85014505795OAI: oai:DiVA.org:kth-207318DiVA: diva2:1107287
Note

QC 20170609

Available from: 2017-06-09 Created: 2017-06-09 Last updated: 2017-06-09Bibliographically approved

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