nach oben

Journal of Nanoparticle Research

Erschienen in:

01.04.2013 | Research Paper

Finite size effects on the magnetocrystalline anisotropy energy in Fe magnetic nanowires from first principles

verfasst von: F. Muñoz, A. H. Romero, J. Mejía-López, J. L. Morán-López

Erschienen in: Journal of Nanoparticle Research | Ausgabe 4/2013

Einloggen

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config

KI-gestützte Suche

Aus

Abstract

The geometric and the electronic structures, the magnetic moments, and the magnetocrystalline anisotropy energy of bcc-Fe nanowires with z-axis along the (110) direction are calculated in the framework of ab initio theories. In particular, we report a systematic study of free standing nanowires with geometries and sizes ranging from diatomic to 1 nm wide with 31 atoms per unit cell. We found that for nanowires with less than 14 atoms per unit cell, the ground-state structure is body-centered tetragonal. We also calculated the contributions of the dipolar magnetic energy to the magnetic anisotropy energy and found that in some cases, this contribution overcomes the magnetocrystalline part, determining thereby the easy axis direction. These results emphasize the importance and competition between both contributions in low dimensional systems.

Vorheriger Artikel Conducting polymer hydrogel reactor for synthesizing Au nanoparticles and its use in the reduction of p-nitrophenol

Nächster Artikel A novel solvothermal route for obtaining strontium titanate nanoparticles

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Blöchl P (1994) Projector augmented-wave method. Phys Rev B 50(24):17953–17979CrossRef

Dorantes-Dávila J, Pastor GM (1998) Magnetic anisotropy of one-dimensional nanostructures of transition metals. Phys Rev Lett 81:208–211CrossRef

Dorantes-Dávila J, Pastor GM (2005) Magnetic reorientation transitions along the crossover from one-dimensional to two-dimensional transition-metal nanostructures. Phys Rev B 72:085427CrossRef

Gambardella P, Dallmeyer A, Maiti K, Malagoli M, Eberhardt W, Kern K, Carbone C et al (2002) Ferromagnetism in one-dimensional monatomic metal chains. Nature 416(6878):301–304CrossRef

Hauschild J, Elmers HJ, Gradmann U (1998) Dipolar superferromagnetism in monolayer nanostripes of fe(110) on vicinal w(110) surfaces. Phys Rev B 57:R677–R680CrossRef

Hobbs D, Kresse G, Hafner J (2000) Fully unconstrained noncollinear magnetism within the projector augmented-wave method. Phys Rev B 62(17):11556–11570CrossRef

Hong J, Wu RQ (2003) First principles calculations of magnetic anisotropy energy of co monatomic wires. Phys Rev B 67:020406CrossRef

Kang YJ, Choi J, Moon CY, Chang KJ (2005) Electronic and magnetic properties of single-wall carbon nanotubes filled with iron atoms. Phys Rev B 71:115441CrossRef

Kresse G, Furthmüller J (1996a) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. J Comput Mater Sci 6:15–50CrossRef

Kresse G, Furthmüller J (1996b) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54(16):11169–11186CrossRef

Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47(1):558–561CrossRef

Kresse G, Hafner J (1994) Ab initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium. Phys Rev B 49(20):14251–14269CrossRef

Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59(3):1758–1775CrossRef

Mokrousov Y, Bihlmayer G, Blügel S (2005) Full-potential linearized augmented plane-wave method for one-dimensional systems: Gold nanowire and iron monowires in a gold tube. Phys Rev B 72:045402CrossRef

Mokrousov Y, Bihlmayer G, Heinze S, Blügel S (2006) Giant magnetocrystalline anisotropies of 4d transition-metal monowires. Phys Rev Lett 96:147201CrossRef

Muñoz F, Mejía-López J, Pérez-Acle T, Romero A (2010) Uniaxial magnetic anisotropy energy of fe wires embedded in carbon nanotubes. ACS Nano 4(5):2883–2891CrossRef

Perdew J, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868CrossRef

Shen J, Skomski R, Klaua M, Jenniches H, Manoharan SS, Kirschner J (1997) Magnetism in one dimension: Fe on cu(111). Phys Rev B 56:2340–2343CrossRef

Shick A, Máca F, Oppeneer P (2004) Anomalous ferromagnetism of a monatomic co wire at the pt(111) surface step edge. Phys Rev B 69:212410CrossRef

Thurn-Albrecht T, Schotter J, Kästle G, Emley N, Shibauchi T, Krusin-Elbaum L, Guarini K, Black C, Tuominen M, Russell T (2000) Ultrahigh-density nanowire arrays grown in self-assembled diblock copolymer templates. Science 290(5499):2126–2129CrossRef

Tung JC, Guo GY (2007) Systematic ab initio study of the magnetic and electronic properties of all 3d transition metal linear and zigzag nanowires. Phys Rev B 76:094413CrossRef

Tung JC, Guo GY (2010) Magnetic moment and magnetic anisotropy of linear and zigzag 4d and 5d transition metal nanowires: First-principles calculations. Phys Rev B 81:094422CrossRef

Újfalussy B, Lazarovits B, Szunyogh L, Stocks GM, Weinberger P (2004) Ab initio spin dynamics applied to nanoparticles: Canted magnetism of a finite Co chain along a Pt(111) surface step edge. Phys Rev B 70:100404CrossRef

Weissmann M, García G, Kiwi M, Ramírez R, Fu C-C (2006) Theoretical study of iron-filled carbon nanotubes. Phys Rev B 73:125435CrossRef

Zelený M, Šob M, Hafner J (2009) Ab initio density functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods. Phys Rev B 79:134421CrossRef

Titel: Finite size effects on the magnetocrystalline anisotropy energy in Fe magnetic nanowires from first principles
verfasst von: F. Muñoz
A. H. Romero
J. Mejía-López
J. L. Morán-López
Publikationsdatum: 01.04.2013
Verlag: Springer Netherlands
Erschienen in: Journal of Nanoparticle Research / Ausgabe 4/2013
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-013-1524-6

Premium Partner

Marktübersichten

Die im Laufe eines Jahres in der „adhäsion“ veröffentlichten Marktübersichten helfen Anwendern verschiedenster Branchen, sich einen gezielten Überblick über Lieferantenangebote zu verschaffen.

Zur Marktübersicht

Springer Professional

Abstract

Bitte loggen Sie sich ein, um Zugang zu Ihrer Lizenz zu erhalten.

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Weitere Artikel der Ausgabe 4/2013

Scenarios and methods that induce protruding or released CNTs after degradation of nanocomposite materials

Chromium-based rings within the DFT and Falicov–Kimball model approach

Gold nanoparticle aerosols for rodent inhalation and translocation studies

New vision to CuO, ZnO, and TiO2 nanoparticles: their outcome and effects

Iron carbide nanoparticles growth in room temperature ionic liquids [C n -MIM][BF4] (n = 12, 16)

δ-FeOOH: a superparamagnetic material for controlled heat release under AC magnetic field

Premium Partner

Marktübersichten