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Optimized basis sets for the collinear and non-collinear phases of iron.

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Optimized basis sets for the collinear and non-collinear phases of iron. / García-Suárez, V. M.; Newman, C. M.; Lambert, C. J. et al.
In: Journal of Physics: Condensed Matter, Vol. 16, No. 30, 16.07.2004, p. 5453-5459.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

García-Suárez, VM, Newman, CM, Lambert, CJ, Pruneda, JM & Ferrer, J 2004, 'Optimized basis sets for the collinear and non-collinear phases of iron.', Journal of Physics: Condensed Matter, vol. 16, no. 30, pp. 5453-5459. https://doi.org/10.1088/0953-8984/16/30/008

APA

García-Suárez, V. M., Newman, C. M., Lambert, C. J., Pruneda, J. M., & Ferrer, J. (2004). Optimized basis sets for the collinear and non-collinear phases of iron. Journal of Physics: Condensed Matter, 16(30), 5453-5459. https://doi.org/10.1088/0953-8984/16/30/008

Vancouver

García-Suárez VM, Newman CM, Lambert CJ, Pruneda JM, Ferrer J. Optimized basis sets for the collinear and non-collinear phases of iron. Journal of Physics: Condensed Matter. 2004 Jul 16;16(30):5453-5459. doi: 10.1088/0953-8984/16/30/008

Author

García-Suárez, V. M. ; Newman, C. M. ; Lambert, C. J. et al. / Optimized basis sets for the collinear and non-collinear phases of iron. In: Journal of Physics: Condensed Matter. 2004 ; Vol. 16, No. 30. pp. 5453-5459.

Bibtex

@article{9acf988a3a3248e8a7e816696b4f224c,
title = "Optimized basis sets for the collinear and non-collinear phases of iron.",
abstract = "Systematic implementations of density functional calculations of magnetic materials, based on atomic orbitals basis sets, are scarce. We have implemented in one such code the ability to compute non-collinear arrangements of the spin moments in the GGA approximation, including spiral structures. We have also made a thorough study of the degree of accuracy of the energy with the size of the basis and the extent of the orbitals. We have tested our results for the different phases of bulk iron as well as for small clusters of this element. We specifically show how the relative stability of the different competing states changes with the degree of completeness of the basis, and present the minimal set which provides reliable results.",
author = "Garc{\'i}a-Su{\'a}rez, {V. M.} and Newman, {C. M.} and Lambert, {C. J.} and Pruneda, {J. M.} and J. Ferrer",
year = "2004",
month = jul,
day = "16",
doi = "10.1088/0953-8984/16/30/008",
language = "English",
volume = "16",
pages = "5453--5459",
journal = "Journal of Physics: Condensed Matter",
issn = "1361-648X",
publisher = "IOP Publishing Ltd",
number = "30",

}

RIS

TY - JOUR

T1 - Optimized basis sets for the collinear and non-collinear phases of iron.

AU - García-Suárez, V. M.

AU - Newman, C. M.

AU - Lambert, C. J.

AU - Pruneda, J. M.

AU - Ferrer, J.

PY - 2004/7/16

Y1 - 2004/7/16

N2 - Systematic implementations of density functional calculations of magnetic materials, based on atomic orbitals basis sets, are scarce. We have implemented in one such code the ability to compute non-collinear arrangements of the spin moments in the GGA approximation, including spiral structures. We have also made a thorough study of the degree of accuracy of the energy with the size of the basis and the extent of the orbitals. We have tested our results for the different phases of bulk iron as well as for small clusters of this element. We specifically show how the relative stability of the different competing states changes with the degree of completeness of the basis, and present the minimal set which provides reliable results.

AB - Systematic implementations of density functional calculations of magnetic materials, based on atomic orbitals basis sets, are scarce. We have implemented in one such code the ability to compute non-collinear arrangements of the spin moments in the GGA approximation, including spiral structures. We have also made a thorough study of the degree of accuracy of the energy with the size of the basis and the extent of the orbitals. We have tested our results for the different phases of bulk iron as well as for small clusters of this element. We specifically show how the relative stability of the different competing states changes with the degree of completeness of the basis, and present the minimal set which provides reliable results.

U2 - 10.1088/0953-8984/16/30/008

DO - 10.1088/0953-8984/16/30/008

M3 - Journal article

VL - 16

SP - 5453

EP - 5459

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 1361-648X

IS - 30

ER -