MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

Nieves, P.; Arapan, Sergiu; Zhang, S.H.; Kądzielawa, Andrzej P.; Zhang, R.F.; Legut, Dominik

doi:10.1016/j.cpc.2021.107964

Cited by 13 publications

(8 citation statements)

References 61 publications

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“…In accordance with the symmetry of the crystal structure, we computed the nine independent anisotropic magnetostriction and magnetoelastic coefficients, labeled λ i and b i ( i = 1 to 9) at T = 0 K, following the convention used by the MAELAS code. , Table presents the magnetoelastic properties of the crystal system. It includes MEC, MSC, and other relevant parameters.…”

Section: Resultsmentioning

confidence: 99%

Exploring Doping Effects on Magnetocaloric, Magnetoelastic, and Magnetostriction Properties of Fe₂AlB₂: A First-Principles Study

Samanta,

Loh,

Çakır

2024

J. Phys. Chem. C

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Fe 2 AlB 2 boasts promising magnetocaloric properties and anisotropic magnetic behavior. This study explores the impact of elemental substitutions on its magnetic and magnetocaloric properties using density functional theory, the cluster expansion method, and Monte Carlo simulations. Results show that doping at Fe or B sites induces a rotation of the easy axis of magnetization and noticeably changes the magnitude of magnetic anisotropy energy. Predicted Curie temperatures are 308, 210, and 359 K for Fe 2 AlB 2 , Fe 2 GaB 2 , and Fe 2 SiB 2 , respectively. The magnetic entropy change exhibits anisotropic behavior, especially near the transition temperature. Interestingly, full substitution of Al with Ga or Si does not significantly enhance the magnetic entropy change, suggesting other factors play a dominant role in enhancing magnetocaloric properties of these materials. Therefore, our study delves into magnetostructural coupling and defect formation due to partial chemical substitutions. The C doping induces substantial lattice parameter changes, Si, Ga, and Ge doping improves magnetocaloric properties, while Cr and V doping reduces magnetostructural coupling. Antisite defect formation at the Al site are induced by Fe near Ga, Ge, and Si atoms, indicating enhanced defect formation and increased saturation magnetization. Fe 2 AlB 2 exhibits anisotropic features in its magnetoelastic constants and magnetostrictive coefficients. This implies that the material's response to changes in magnetic fields is contingent on the orientation of its crystal lattice, and, additionally, Fe 2 AlB 2 can experience expansion or contraction along distinct crystallographic directions in response to alterations in the magnetization direction.

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Section: Resultsmentioning

confidence: 99%

Exploring Doping Effects on Magnetocaloric, Magnetoelastic, and Magnetostriction Properties of Fe₂AlB₂: A First-Principles Study

Samanta,

Loh,

Çakır

2024

J. Phys. Chem. C

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“…We have derived the expression of the magnetoelastic force for the tetragonal lattice as ( 38 , 39 )fmel=1M02true[b3normal∂Mx2normal∂xb3normal∂My2normal∂yb22normal∂Mz2normal∂ztrue]+12M02true[truefalse(b3+2b21false)normal∂Mz2normal∂xfalse(b3+2b21false)normal∂Mz2normal∂y0true]+1M02true[trueb3′∂normal∂yfalse(MxMyfalse)+b4∂normal∂zfalse(MxMzfalse)b3′∂…”

Section: Methodsmentioning

confidence: 99%

“…It is determined by the elastic stiffness constants given in Table 1 and by the elastic strains in the lattice (37). We have derived the expression of the magnetoelastic force for the tetragonal lattice as (38,39)…”

Section: Magnetoelastic Coupling and Lattice Dynamics Calculationsmentioning

confidence: 99%

“…where M x, y, z are the components of the magnetization vector M, M 0 is its size, and b 21 , b 22 , b 3 , b 3 ′ , and b 4 are tetragonal magnetoelastic coupling parameters. Density functional (DFT)-based high-throughput magnetoelastic properties calculations (38) were used to compute the magnetoelastic parameters given in Table 1.…”

Section: Magnetoelastic Coupling and Lattice Dynamics Calculationsmentioning

confidence: 99%

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Nonequilibrium sub–10 nm spin-wave soliton formation in FePt nanoparticles

et al. 2022

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Magnetic nanoparticles such as FePt in the L1 0 phase are the bedrock of our current data storage technology. As the grains become smaller to keep up with technological demands, the superparamagnetic limit calls for materials with higher magnetocrystalline anisotropy. This, in turn, reduces the magnetic exchange length to just a few nanometers, enabling magnetic structures to be induced within the nanoparticles. Here, we describe the existence of spin-wave solitons, dynamic localized bound states of spin-wave excitations, in FePt nanoparticles. We show with time-resolved x-ray diffraction and micromagnetic modeling that spin-wave solitons of sub–10 nm sizes form out of the demagnetized state following femtosecond laser excitation. The measured soliton spin precession frequency of 0.1 THz positions this system as a platform to develop novel miniature devices.

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“…Magnetostriction coefficient λ σ ,2 = −23.38 × 10 −6 as well as the magneto-elastic coefficient b 3 = 5.1 MPa were also obtained, with the procedure described in detail in Ref. 34.…”

Section: Imaging Of Mn 2 Au Films Using Xmld-peemmentioning

confidence: 99%

Optically-triggered strain-driven Néel vector manipulation in a metallic antiferromagnet

Grigorev¹,

Filianina²,

Lytvynenko³

et al. 2022

Preprint

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The absence of stray fields, their insensitivity to external magnetic fields, and ultrafast dynamics make antiferromagnets promising candidates for active elements in spintronic devices. Here, we demonstrate manipulation of the Néel vector in the metallic collinear antiferromagnet Mn 2 Au by combining strain and femtosecond laser excitation. Applying tensile strain along either of the two in-plane easy axes and locally exciting the sample by a train of femtosecond pulses, we align the Néel vector along the direction controlled by the applied strain. The dependence on the laser fluence and strain suggests the alignment is a result of optically-triggered depinning of 90 o domain walls and their sliding in the direction of the free energy gradient, governed by the magneto-elastic coupling. The resulting, switchable, state is stable at room temperature and insensitive to magnetic fields. Such an approach may provide ways to realize robust high-density memory device with switching timescales in the picosecond range.Antiferromagnets (AFM) have recently attracted major scientific interest due to their prospective applications in the field of spintronics. [1][2][3][4] For information storage, they offer several advantages over ferromagnets, such as a potential for ultrafast switching, the lack of stray fields and, thus, the robustness against external fields. All these properties could enable high information density, with the direction of the staggered magnetization (Néel vector, L) as the information carrier. The lack of sensitivity to external magnetic fields, however, poses challenges in terms of writing [5][6][7] and read-out [7][8][9][10][11] schemes. Exploring the ways to rapidly and reliably manipulate the Néel vector direction is at the heart of the current AFM spintronics research. [1][2][3][4] Especially the metallic collinear antiferromagnets CuMnAs and Mn 2 Au, which enable current-induced bulk (Néel) spin-orbit torques, 12 have been in the focus of recent research. Several approaches for switching the direction of the Néel vector have been suggested, which include aligning the Néel vector by high magnetic fields, 13, 14 application of strain, 15,16 and, most prominently, using current-driven Néel spin-orbit torques. [5][6][7] In terms of the read-out, in addition to X-ray magnetic linear dichroism, 13,16,17 electrical read-out via the anisotropic magnetoresistance (AMR) 5, 7 and optical magnetic linear dichroism (OMLD) 10,18 have been realized. In spite the achieved progress, an ultrafast approach for locally changing the Néel vector orientation is needed to fully exploit the potential of AFMs in spintronics.

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MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

Cited by 13 publications

References 61 publications

Exploring Doping Effects on Magnetocaloric, Magnetoelastic, and Magnetostriction Properties of Fe₂AlB₂: A First-Principles Study

Exploring Doping Effects on Magnetocaloric, Magnetoelastic, and Magnetostriction Properties of Fe₂AlB₂: A First-Principles Study

Nonequilibrium sub–10 nm spin-wave soliton formation in FePt nanoparticles

Optically-triggered strain-driven Néel vector manipulation in a metallic antiferromagnet

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MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

Cited by 13 publications

References 61 publications

Exploring Doping Effects on Magnetocaloric, Magnetoelastic, and Magnetostriction Properties of Fe2AlB2: A First-Principles Study

Exploring Doping Effects on Magnetocaloric, Magnetoelastic, and Magnetostriction Properties of Fe2AlB2: A First-Principles Study

Nonequilibrium sub–10 nm spin-wave soliton formation in FePt nanoparticles

Optically-triggered strain-driven Néel vector manipulation in a metallic antiferromagnet

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Product

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Exploring Doping Effects on Magnetocaloric, Magnetoelastic, and Magnetostriction Properties of Fe₂AlB₂: A First-Principles Study

Exploring Doping Effects on Magnetocaloric, Magnetoelastic, and Magnetostriction Properties of Fe₂AlB₂: A First-Principles Study