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First principles simulation of the magnetic and structural properties of iron.

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First principles simulation of the magnetic and structural properties of iron. / Garcia-Suarez, Victor; Newman, C. M.; Lambert, Colin J. et al.
In: European Physical Journal B, Vol. 40, No. 4, 08.2004, p. 371-377.

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

Harvard

Garcia-Suarez, V, Newman, CM, Lambert, CJ, Pruneda, JM & Ferrer, J 2004, 'First principles simulation of the magnetic and structural properties of iron.', European Physical Journal B, vol. 40, no. 4, pp. 371-377. https://doi.org/10.1140/epjb/e2004-00265-y

APA

Garcia-Suarez, V., Newman, C. M., Lambert, C. J., Pruneda, J. M., & Ferrer, J. (2004). First principles simulation of the magnetic and structural properties of iron. European Physical Journal B, 40(4), 371-377. https://doi.org/10.1140/epjb/e2004-00265-y

Vancouver

Garcia-Suarez V, Newman CM, Lambert CJ, Pruneda JM, Ferrer J. First principles simulation of the magnetic and structural properties of iron. European Physical Journal B. 2004 Aug;40(4):371-377. doi: 10.1140/epjb/e2004-00265-y

Author

Garcia-Suarez, Victor ; Newman, C. M. ; Lambert, Colin J. et al. / First principles simulation of the magnetic and structural properties of iron. In: European Physical Journal B. 2004 ; Vol. 40, No. 4. pp. 371-377.

Bibtex

@article{17a2df3133c940cf9769b9f4b86ea3cd,
title = "First principles simulation of the magnetic and structural properties of iron.",
abstract = "We have implemented non-collinear GGA and a generalized Blochs theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 {\AA}.",
author = "Victor Garcia-Suarez and Newman, {C. M.} and Lambert, {Colin J.} and Pruneda, {J. M.} and J. Ferrer",
year = "2004",
month = aug,
doi = "10.1140/epjb/e2004-00265-y",
language = "English",
volume = "40",
pages = "371--377",
journal = "European Physical Journal B",
issn = "1434-6028",
publisher = "Springer New York LLC",
number = "4",

}

RIS

TY - JOUR

T1 - First principles simulation of the magnetic and structural properties of iron.

AU - Garcia-Suarez, Victor

AU - Newman, C. M.

AU - Lambert, Colin J.

AU - Pruneda, J. M.

AU - Ferrer, J.

PY - 2004/8

Y1 - 2004/8

N2 - We have implemented non-collinear GGA and a generalized Blochs theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 Å.

AB - We have implemented non-collinear GGA and a generalized Blochs theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 Å.

U2 - 10.1140/epjb/e2004-00265-y

DO - 10.1140/epjb/e2004-00265-y

M3 - Journal article

VL - 40

SP - 371

EP - 377

JO - European Physical Journal B

JF - European Physical Journal B

SN - 1434-6028

IS - 4

ER -