A method for atomistic spin dynamics simulations: implementation and examples

Skubic, Björn; Hellsvik, Johan; Nordström, Lars; Eriksson, Olle

doi:10.1088/0953-8984/20/31/315203

Cited by 321 publications

(320 citation statements)

References 36 publications

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“…To parameterize the spin Hamiltonian, Heisenberg exchange interactions, magnetocrystalline anisotropy and Dzyaloshinskii-Moryia interactions served as input 43 . The Heisenberg exchange and Dzyaloshinskii-Moryia interactions were at first calculated for undoped MnWO 4 using density functional theory calculations based on the multiple scattering theory and a local density approximation.…”

Section: Methodsmentioning

confidence: 99%

Polarization control at spin-driven ferroelectric domain walls

et al. 2015

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Unusual electronic states arise at ferroelectric domain walls due to the local symmetry reduction, strain gradients and electrostatics. This particularly applies to improper ferroelectrics, where the polarization is induced by a structural or magnetic order parameter. Because of the subordinate nature of the polarization, the rigid mechanical and electrostatic boundary conditions that constrain domain walls in proper ferroics are lifted. Here we show that spin-driven ferroelectricity promotes the emergence of charged domain walls. This provides new degrees of flexibility for controlling domain-wall charges in a deterministic and reversible process. We create and position a domain wall by an electric field in Mn 0.95 Co 0.05 WO 4 . With a magnetic field we then rotate the polarization and convert neutral into charged domain walls, while its magnetic properties peg the wall to its location. Using atomistic Landau-Lifshitz-Gilbert simulations we quantify the polarization changes across the two wall types and highlight their general occurrence.

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Section: Methodsmentioning

confidence: 99%

Polarization control at spin-driven ferroelectric domain walls

et al. 2015

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“…The total energy calculated along the a axes is with order 1 and 6 µRy lower than the energy calculated along the c and b axes, indicating a very low magneto-crystalline anisotropy for this system. The Curie temperature was estimated to be 250 K using Monte Carlo method implemented in UppASD [29] code.…”

Section: Electronic Structurementioning

confidence: 99%

Mössbauer study of the magnetocaloric compound AlFe2 B 2

et al. 2016

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The crystal and magnetic structures of AlFe 2 B 2 have been studied with a combination of X-ray and neutron diffraction and electronic structure calculations. The magnetic and magnetocaloric properties have been investigated by magnetisation measurements. The samples have been produced using high temperature synthesis and subsequent heat treatments. The compound crystallises in the orthorhombic crystal system Cmmm and it orders ferromagnetically at 285 K through a second order phase transition. At temperatures below the magnetic transition the magnetic moments align along the crystallographic a-axis. The magnetic entropy change from 0 to 800 kA/m was found to be -1.3 J/K kg at the magnetic transition temperature.

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“…17. The principal advantage of combining first-principles calculations with the atomistic spin dynamics (ASD) approach is that it allows to address the dynamical properties of spin systems at finite temperatures [18][19][20] . Two important quantities we focus on are the space-and timedisplaced correlation function,…”

Section: Atomistic Spin Dynamicsmentioning

confidence: 99%

First-principles study of thermodynamical properties of random magnetic overlayers on fcc-Cu(001) substrate

et al. 2013

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We present the theoretical study of thermodynamical properties of fcc-Cu(001) substrate covered by iron-cobalt monolayer as well as by incomplete iron layer. The effective two-dimensional Heisenberg Hamiltonian is constructed from first principles and properties of exchange interactions are investigated. The Curie temperatures are estimated using the Monte-Carlo (MC) simulations and compared with a simplified approach using the random-phase approximation (RPA) in connection with the virtual-crystal approach (VCA) to treat randomness in exchange integrals. Calculations indicate a weak maximum of the Curie temperature as a function of composition of the iron-cobalt overlayer. While a good quantitative agreement between RPA-VCA and MC was found for ironcobalt monolayer, the RPA-VCA approach fails quantitatively for low coverage due to the magnetic percolation effect. We also present the study of the effect of alloy disorder on the shape of magnon spectra of random overlayers.

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A method for atomistic spin dynamics simulations: implementation and examples

Cited by 321 publications

References 36 publications

Polarization control at spin-driven ferroelectric domain walls

Polarization control at spin-driven ferroelectric domain walls

Mössbauer study of the magnetocaloric compound AlFe2 B 2

First-principles study of thermodynamical properties of random magnetic overlayers on fcc-Cu(001) substrate

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