Characterization of iron ferromagnetism by the local atomic
volume: from three-dimensional structures to isolated atoms

J 2014

Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms

ZHANG, Lei, Mojmír ŠOB, Zhe WU, Ying ZHANG, Guang-Hong LU et. al.

Základní údaje

Originální název

Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms

Autoři

ZHANG, Lei (156 Čína), Mojmír ŠOB (203 Česká republika, garant, domácí), Zhe WU (156 Čína), Ying ZHANG (156 Čína) a Guang-Hong LU (156 Čína)

Vydání

J. Phys. Condens. Matter, Bristol, IOP Publishing Ltd, 2014, 0953-8984

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.346

Kód RIV

RIV/00216224:14740/14:00077376

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1088/0953-8984/26/8/086002

UT WoS

000331952100010

Klíčová slova anglicky

3D TRANSITION-METALS; AB-INITIO; MAGNETIC-MOMENT; MONATOMIC WIRE; FCC IRON; CLUSTERS; BCC; PSEUDOPOTENTIALS; BEHAVIOR; FE

Štítky

kontrola MP, MP, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 24. 11. 2014 07:42, Martina Prášilová

Anotace

V originále

We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of +/-0.28 mu(B) and of the 3d magnetic moment with an average accuracy of +/-0.07 mu(B) when the atomic volume is larger than 22 angstrom(3). It is demonstrated that this approach is applicable for many three-dimensional systems, including high-symmetry structures of perfect body-centered cubic (bcc), face-centered cubic (fcc), hexagonal close-packed (hcp), double hexagonal close-packed (dhcp), and simple cubic (sc) crystals, as well as for lower-symmetry ones, for example atoms near a grain boundary (GB) or a surface, around a vacancy or in a linear chain (for low-dimensional cases, we provide a generalized definition of the Voronoi polyhedron). Also, we extend the validity of the Stoner model to low-dimensional structures, such as atomic chains, free-standing monolayers and surfaces, determining the Stoner parameter for these systems. The ratio of the 3d-exchange splitting to the magnetic moment, corresponding to the Stoner parameter, is found to be I-3d = (0.998 +/- 0.006) eV/mu(B) for magnetic moments up to 3.0 mu(B). Further, the 3d exchange splitting changes nearly linearly in the region of higher magnetic moments (3.0-4.0 mu(B)) and the corresponding Stoner exchange parameter equals I-3d(h) = (0.272 +/- 0.006) eV/mu(B). The existence of these two regions reflects the fact that, with increasing Voronoi volume, the 3d bands separate first and, consequently, the 3d magnetic moment increases. When the Voronoi volume is sufficiently large (>= 22 angstrom(3)), the separation of the 3d bands is complete and the magnetic moment reaches a value of 3.0 mu(B). Then, when the volume further increases, the 4s bands start to separate, increasing thus the 4s magnetic moment. Surprisingly, in the region of higher magnetic moments (>= 3.0 mu(B)), there is also a linear relationship between the 4s exchange splitting and the total magnetic moment with a slope of I-4s(h) = (1.053 +/- 0.016) eV/mu(B), which is nearly identical to I-3d for magnetic moments up to 3.0 mu(B). These linear relations can be considered as an extension of the Stoner model for low-dimensional systems.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

Citovat

ZHANG, Lei, Mojmír ŠOB, Zhe WU, Ying ZHANG a Guang-Hong LU. Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms. J. Phys. Condens. Matter. Bristol: IOP Publishing Ltd, 2014, roč. 26, č. 8, s. "nestránkováno", 17 s. ISSN 0953-8984. Dostupné z: https://dx.doi.org/10.1088/0953-8984/26/8/086002.

@article{1209894,
   author = {Zhang, Lei and Šob, Mojmír and Wu, Zhe and Zhang, Ying and Lu, GuangandHong},
   article_location = {Bristol},
   article_number = {8},
   doi = {http://dx.doi.org/10.1088/0953-8984/26/8/086002},
   keywords = {3D TRANSITION-METALS; AB-INITIO; MAGNETIC-MOMENT; MONATOMIC WIRE; FCC IRON; CLUSTERS; BCC; PSEUDOPOTENTIALS; BEHAVIOR; FE},
   language = {eng},
   issn = {0953-8984},
   journal = {J. Phys. Condens. Matter},
   title = {Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms},
   url = {http://www.ncbi.nlm.nih.gov/pubmed/24501204},
   volume = {26},
   year = {2014}
}

TY  - JOUR
ID  - 1209894
AU  - Zhang, Lei - Šob, Mojmír - Wu, Zhe - Zhang, Ying - Lu, Guang-Hong
PY  - 2014
TI  - Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms
JF  - J. Phys. Condens. Matter
VL  - 26
IS  - 8
SP  - "nestránkováno"
EP  - "nestránkováno"
PB  - IOP Publishing Ltd
SN  - 09538984
KW  - 3D TRANSITION-METALS
KW  - AB-INITIO
KW  - MAGNETIC-MOMENT
KW  - MONATOMIC WIRE
KW  - FCC IRON
KW  - CLUSTERS
KW  - BCC
KW  - PSEUDOPOTENTIALS
KW  - BEHAVIOR
KW  - FE
UR  - http://www.ncbi.nlm.nih.gov/pubmed/24501204
L2  - http://www.ncbi.nlm.nih.gov/pubmed/24501204
N2  - We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of +/-0.28 mu(B) and of the 3d magnetic moment with an average accuracy of +/-0.07 mu(B) when the atomic volume is larger than 22 angstrom(3). It is demonstrated that this approach is applicable for many three-dimensional systems, including high-symmetry structures of perfect body-centered cubic (bcc), face-centered cubic (fcc), hexagonal close-packed (hcp), double hexagonal close-packed (dhcp), and simple cubic (sc) crystals, as well as for lower-symmetry ones, for example atoms near a grain boundary (GB) or a surface, around a vacancy or in a linear chain (for low-dimensional cases, we provide a generalized definition of the Voronoi polyhedron). Also, we extend the validity of the Stoner model to low-dimensional structures, such as atomic chains, free-standing monolayers and surfaces, determining the Stoner parameter for these systems. The ratio of the 3d-exchange splitting to the magnetic moment, corresponding to the Stoner parameter, is found to be I-3d = (0.998 +/- 0.006) eV/mu(B) for magnetic moments up to 3.0 mu(B). Further, the 3d exchange splitting changes nearly linearly in the region of higher magnetic moments (3.0-4.0 mu(B)) and the corresponding Stoner exchange parameter equals I-3d(h) = (0.272 +/- 0.006) eV/mu(B). The existence of these two regions reflects the fact that, with increasing Voronoi volume, the 3d bands separate first and, consequently, the 3d magnetic moment increases. When the Voronoi volume is sufficiently large (>= 22 angstrom(3)), the separation of the 3d bands is complete and the magnetic moment reaches a value of 3.0 mu(B). Then, when the volume further increases, the 4s bands start to separate, increasing thus the 4s magnetic moment. Surprisingly, in the region of higher magnetic moments (>= 3.0 mu(B)), there is also a linear relationship between the 4s exchange splitting and the total magnetic moment with a slope of I-4s(h) = (1.053 +/- 0.016) eV/mu(B), which is nearly identical to I-3d for magnetic moments up to 3.0 mu(B). These linear relations can be considered as an extension of the Stoner model for low-dimensional systems.
ER  -

ZHANG, Lei, Mojmír ŠOB, Zhe WU, Ying ZHANG a Guang-Hong LU. Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms. \textit{J. Phys. Condens. Matter}. Bristol: IOP Publishing Ltd, 2014, roč.~26, č.~8, s.~''nestránkováno'', 17 s. ISSN~0953-8984. Dostupné z: https://dx.doi.org/10.1088/0953-8984/26/8/086002.

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