OSTI.GOV Journal Article: General microscopic model of magnetoelastic coupling from first principles
Title: General microscopic model of magnetoelastic coupling from first principles
Lu, X. Z.; Wu, Xifan; Xiang, H. J.
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
DOE Contract Number:
SC0012575
Physical Review. B, Condensed Matter and Materials Physics
Journal Volume: 91; Journal Issue: 10; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 1098-0121
American Physical Society (APS)
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)
Lu, X. Z., Wu, Xifan, and Xiang, H. J. General microscopic model of magnetoelastic coupling from first principles. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.100405.
Lu, X. Z., Wu, Xifan, & Xiang, H. J. General microscopic model of magnetoelastic coupling from first principles. United States. doi:10.1103/PhysRevB.91.100405.
Lu, X. Z., Wu, Xifan, and Xiang, H. J. Sun . "General microscopic model of magnetoelastic coupling from first principles". United States. doi:10.1103/PhysRevB.91.100405.
@article{osti_1385393,
title = {General microscopic model of magnetoelastic coupling from first principles},
author = {Lu, X. Z. and Wu, Xifan and Xiang, H. J.},
abstractNote = {},
doi = {10.1103/PhysRevB.91.100405},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 10,
DOI: 10.1103/PhysRevB.91.100405
Works referenced in this record:
Giant negative thermal expansion in Ge-doped anti-perovskite manganese nitrides
journal, December 2005
Takenaka, K.; Takagi, H.
Applied Physics Letters, Vol. 87, Issue 26
Crystal distortions in geometrically frustrated ACr 2 O 4 (A = Zn,Cd)
journal, March 2007
Lee, S-H; Gasparovic, G.; Broholm, C.
Journal of Physics: Condensed Matter, Vol. 19, Issue 14
Negative magnetostrictive magnetoelectric coupling of BiFeO 3
journal, August 2013
Lee, Sanghyun; Fernandez-Diaz, M. T.; Kimura, H.
Physical Review B, Vol. 88, Issue 6
Generalized Gradient Approximation Made Simple
journal, October 1996
Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865
Theory of Magnetoelastic Effects in Ferromagnetism
Brown, William Fuller
Journal of Applied Physics, Vol. 36, Issue 3
Local Spin Resonance and Spin-Peierls-like Phase Transition in a Geometrically Frustrated Antiferromagnet
journal, April 2000
Lee, S. -H.; Broholm, C.; Kim, T. H.
Physical Review Letters, Vol. 84, Issue 16
Role of the Dzyaloshinskii-Moriya interaction in multiferroic perovskites
Sergienko, I. A.; Dagotto, E.
Magnetic properties and energy-mapping analysis
journal, January 2013
Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo
Dalton Trans., Vol. 42, Issue 4
DOI: 10.1039/C2DT31662E
X-Ray Imaging and Multiferroic Coupling of Cycloidal Magnetic Domains in Ferroelectric Monodomain BiFeO 3
journal, May 2013
Johnson, R. D.; Barone, P.; Bombardi, A.
Physical Review Letters, Vol. 110, Issue 21
Space-time parity violation and magnetoelectric interactions in antiferromagnets
journal, June 2004
Kadomtseva, A. M.; Zvezdin, A. K.; Popov, Yu. F.
Journal of Experimental and Theoretical Physics Letters, Vol. 79, Issue 11
Projector augmented-wave method
Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953
First-principles calculation of magnetoelastic coefficients and magnetostriction in the spinel ferrites CoFe 2 O 4 and NiFe 2 O 4
journal, July 2012
Fritsch, Daniel; Ederer, Claude
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Magnetoelectric Response of Multiferroic BiFeO 3 and Related Materials from First-Principles Calculations
Wojdeł, Jacek C.; Íñiguez, Jorge
Dual Nature of Improper Ferroelectricity in a Magnetoelectric Multiferroic
journal, November 2007
Picozzi, S.; Yamauchi, K.; Sanyal, B.
Local structure anomaly around Ge dopants in Mn3Cu0.7Ge0.3N with negative thermal expansion
Matsuno, J.; Takenaka, K.; Takagi, H.
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Magnetoelectric Feedback among Magnetic Order, Polarization, and Lattice in Multiferroic BiFeO 3
Park, Junghwan; Lee, Sang-Hyun; Lee, Seongsu
Journal of the Physical Society of Japan, Vol. 80, Issue 11
DOI: 10.1143/JPSJ.80.114714
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758
Origin of the negative volume magnetostriction of the intermetallic compound GdAl2
Turek, I.; Rusz, J.; Diviš, M.
Journal of Alloys and Compounds, Vol. 431, Issue 1-2
DOI: 10.1016/j.jallcom.2006.05.057
Magnetovolume effect in Mn 3 Cu 1 − x Ge x N related to the magnetic structure: Neutron powder diffraction measurements
Iikubo, S.; Kodama, K.; Takenaka, K.
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
DOI: 10.1103/PhysRevB.52.R5467
Negative thermal expansion in Ge-free antiperovskite manganese nitrides: Tin-doping effect
Takenaka, K.; Asano, K.; Misawa, M.
Applied Physics Letters, Vol. 92, Issue 1
Helicoidal magnetic structure and ferroelectric polarization in Cu 3 Nb 2 O 8
Li, Zheng-Lu; Whangbo, M. -H.; Gong, X. G.
Physical Review B, Vol. 86, Issue 17
Spiral magnetic ordering in bismuth ferrite
Sosnowska, I.; Neumaier, T. P.; Steichele, E.
Journal of Physics C: Solid State Physics, Vol. 15, Issue 23
Giant Ferroelectric Polarization of CaMn 7 O 12 Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction
Lu, X. Z.; Whangbo, M. -H.; Dong, Shuai
Superexchange interaction and symmetry properties of electron orbitals
Kanamori, Junjiro
Journal of Physics and Chemistry of Solids, Vol. 10, Issue 2-3
Negative thermal expansion materials: technological key for control of thermal expansion
journal, February 2012
Takenaka, Koshi
Science and Technology of Advanced Materials, Vol. 13, Issue 1
Structural and electronic origin of the magnetic structures in hexagonal LuFeO 3
Wang, Hongwei; Solovyev, Igor V.; Wang, Wenbin
General Theory for the Ferroelectric Polarization Induced by Spin-Spiral Order
Xiang, H. J.; Kan, E. J.; Zhang, Y.
First principles determination of magnetostriction in bulk transition metals and thin films
Wu, Ruqian; Chen, Lujun; Freeman, A. J.
Journal of Magnetism and Magnetic Materials, Vol. 170, Issue 1-2
Theory of polarization of crystalline solids
King-Smith, R. D.; Vanderbilt, David
Modeling functional piezoelectricity in perovskite superlattices with competing instabilities
Swartz, Charles W.; Wu, Xifan
Low temperature neutron diffraction study of MgCr 2 O 4 spinel
Ortega-San-Martín, L.; Williams, A. J.; Gordon, C. D.
Unified model of ferroelectricity induced by spin order
Xiang, H. J.; Wang, P. S.; Whangbo, M. -H.
Predicting the spin-lattice order of frustrated systems from first principles
Xiang, H. J.; Kan, E. J.; Wei, Su-Huai
A review of magnetostrictive iron–gallium alloys
Atulasimha, Jayasimha; Flatau, Alison B.
Smart Materials and Structures, Vol. 20, Issue 4
Macroscopic polarization in crystalline dielectrics: the geometric phase approach
Resta, Raffaele
Reviews of Modern Physics, Vol. 66, Issue 3
DOI: 10.1103/RevModPhys.66.899
Spin Current and Magnetoelectric Effect in Noncollinear Magnets
Katsura, Hosho; Nagaosa, Naoto; Balatsky, Alexander V.
Physical Review Letters, Vol. 95, Issue 5
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
Wu, Xifan; Vanderbilt, David; Hamann, D. R.
Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures
Wang, J.; Neaton, J. B.; Zheng, H.
Science, Vol. 299, Issue 5613, p. 1719-1722
Dielectric hysteresis in single crystal BiFeO3
Teague, James R.; Gerson, Robert; James, W. J.
Solid State Communications, Vol. 8, Issue 13
[ × clear filter / sort ]
Direct in situ measurement of coupled magnetostructural evolution in a ferromagnetic shape memory alloy and its theoretical modeling
Journal Article Pramanick, Abhijit ; Glavic, Artur G. ; Samolyuk, German D. ; ... - Physical Review. B, Condensed Matter and Materials Physics
Ferromagnetic shape memory alloys (FSMAs) have shown great potential as active components in next generation smart devices due to their exceptionally large magnetic-field-induced strains and fast response times. During application of magnetic fields in FSMAs, as is common in several magnetoelastic smart materials, there occurs simultaneous rotation of magnetic moments and reorientation of twin variants, resolving which, although critical for design of new materials and devices, has been difficult to achieve quantitatively with current characterization methods. At the same time, theoretical modeling of these phenomena also faced limitations due to uncertainties in values of physical properties such as magnetocrystalline anisotropymore » energy (MCA), especially for off-stoichiometric FSMA compositions. Here, in situ polarized neutron diffraction is used to measure directly the extents of both magnetic moments rotation and crystallographic twin-reorientation in an FSMA single crystal during the application of magnetic fields. Additionally, high-resolution neutron scattering measurements and first-principles calculations based on fully relativistic density functional theory are used to determine accurately the MCA for the compositionally disordered alloy of Ni 2Mn 1.14Ga 0.86. The results from these state-of-the-art experiments and calculations are self-consistently described within a phenomenological framework, which provides quantitative insights into the energetics of magnetostructural coupling in FSMAs. Furthermore, based on the current model, the energy for magnetoelastic twin boundaries propagation for the studied alloy is estimated to be ~150 kJ/m 3 .« less
Journal Article Pramanick, Abhijit ; Shapiro, Steve M. ; Glavic, Artur ; ... - Physical Review. B, Condensed Matter and Materials Physics
In this study, ferromagnetic shape memory alloys (FSMAs) have shown great potential as active components in next generation smart devices due to their exceptionally large magnetic-field-induced strains and fast response times. During application of magnetic fields in FSMAs, as is common in several magnetoelastic smart materials, there occurs simultaneous rotation of magnetic moments and reorientation of twin variants, resolving which, although critical for design of new materials and devices, has been difficult to achieve quantitatively with current characterization methods. At the same time, theoretical modeling of these phenomena also faced limitations due to uncertainties in values of physical properties suchmore » as magnetocrystalline anisotropy energy (MCA), especially for off-stoichiometric FSMA compositions. Here, in situ polarized neutron diffraction is used to measure directly the extents of both magnetic moments rotation and crystallographic twin-reorientation in an FSMA single crystal during the application of magnetic fields. Additionally, high-resolution neutron scattering measurements and first-principles calculations based on fully relativistic density functional theory are used to determine accurately the MCA for the compositionally disordered alloy of Ni 2Mn 1.14Ga 0.86. The results from these state-of-the-art experiments and calculations are self-consistently described within a phenomenological framework, which provides quantitative insights into the energetics of magnetostructural coupling in FSMAs. Based on the current model, the energy for magnetoelastic twin boundaries propagation for the studied alloy is estimated to be ~150kJ/m 3.« less
Theoretical study on the role of dynamics on the unusual magnetic properties in MnBi
Journal Article Shanavas, K. V. ; Parker, David ; Singh, David J. - Scientific Reports
Here we study the electronic structure and lattice dynamics in the ferromagnet MnBi using first-principles calculations and a tight-binding model. The band structure around the Fermi level is dominated by Bi-p states which are the primary contributors to the magnetic anisotropy energy in the low temperature structure. A tight-binding model consisting of Mn-d and Bi-p states is developed and the parameters are determined from first-principles calculations. Phonon dispersions and elastic moduli exhibit several interesting features. In conclusion, the results imply that the magnetic interaction with the crystal lattice in MnBi is considerably more complex than previously thought and in particularmore » that there is a rich interplay between phonons and magnetism involving both magnetoelastic and magnetostrictive coupling.« less
DOI: 10.1038/srep07222
Development of the self-consistent approximation and its application to the problem of magnetoelastic resonance in an inhomogeneous medium
Journal Article Ignatchenko, V. A., E-mail: vignatch@iph.krasn.ru ; Polukhin, D. S. - Journal of Experimental and Theoretical Physics
Our previously proposed approximation involving both the first and second terms of the expansion of the vertex function is generalized to the system of two interacting wavefields of different physical nature. A system of self-consistent equations for the matrix Green's function and matrix vertex function is derived. On the basis of this matrix generalization of the new self-consistent approximation, a theory of magnetoelastic resonance is developed for a ferromagnetic model, where the magnetoelastic coupling parameter ε(x) is inhomogeneous. Equations for magnetoelastic resonance are analyzed for one-dimensional inhomogeneities of the coupling parameter. The diagonal and off-diagonal elements of the matrix Green'smore » function of the system of coupled spin and elastic waves are calculated with the change in the ratio between the average value ε and rms fluctuation Δε of the coupling parameter between waves from the homogeneous case (ε ≠ 0, Δε = 0) to the extremely randomized case (ε = 0, Δε ≠ 0) at various correlation wavenumbers of inhomogeneities k{sub c}. For the limiting case of infinite correlation radius (k{sub c} = 0), in addition to approximate expressions, exact analytical expressions corresponding to the summation of all diagrams of elements of the matrix Green's function are obtained. The results calculated for an arbitrary k{sub c} value in the new self-consistent approximation are compared to the results obtained in the standard self-consistent approximation, where only the first term of the expansion of the vertex function is taken into account. It is shown that the new approximation corrects disadvantages of the Green's functions calculated in the standard approximation such as the dome shape of resonances and bends on the sides of resonance peaks. The appearance of a fine structure of the spectrum in the form of a narrow resonance on the Green's function of spin waves and a narrow antiresonance on the Green's function of elastic waves, which was previously predicted in the standard self-consistent approximation, is confirmed. With an increase in the parameter k{sub c}, the Green's functions calculated in the standard and new approximations approach each other and almost coincide with each other at k{sub c}/k ≥ 0.5. At the same time, the results of this work indicate that the new self-consistent approximation has a certain advantage for studying the problems of stochastic radiophysics in media with long-wavelength inhomogeneities (small k{sub c} values), because it describes both the shape and width of peaks much better than the standard approximation.« less
Determining the vibrational entropy change in the giant magnetocaloric material LaFe 11.6 Si 1.4 by nuclear resonant inelastic x-ray scattering
Journal Article Landers, J. ; Salamon, S. ; Keune, W. ; ... - Physical Review B
Magnetocaloricmore » $${\mathrm{LaFe}}_{13{-}x}{\mathrm{Si}}_{x}$$-based compounds belong to the outstanding materials with potential for efficient solid-state refrigeration. We have performed temperature-dependent $$^{57}\mathrm{Fe}$$ nuclear resonant inelastic x-ray scattering measurements (in a field $${{\mu}}_{0}H$$ of $${\sim}0.7$$ T) of the vibrational (phonon) density of states, VDOS, in $${\mathrm{LaFe}}_{11.6}{\mathrm{Si}}_{1.4}$$ across the metamagnetic isostructural first-order phase transition at $${T}_{C}{\sim}192$$ K from the low-temperature ferromagnetic (FM) to the high-temperature paramagnetic (PM) phase, in order to determine the change in thermodynamic properties of the Fe lattice at $${T}_{C}$$. The experimental results are compared with density-functional-theory-based first-principles calculations using the fixed-spin moment approach. Our combined experimental and theoretical results reveal distinct and abrupt changes in the VDOS of the Fe sublattice across $${T}_{C}$$, occurring within a small temperature interval of $$\mathrm{{\Delta}}T{\le}12$$ K around $${T}_{C}$$. This indicates that strong magnetoelastic coupling (at the atomic scale) is present up to $${T}_{C}$$, leading to a pronounced lattice softening (phonon redshift) in the PM phase. These changes originate from the itinerant electron magnetism associated with Fe and are correlated with distinct modifications in the Fe-partial electronic density of states $$D({E}_{F}$$) at the Fermi energy $${E}_{F}$$. From the experimental VDOS we can infer an abrupt increase (jump) in the Fe-partial vibrational entropy $$\mathrm{{\Delta}}{S}_{\mathrm{vib}}$$ of $$+6.9\pm{}2.6$$ J/(kg K) and in the vibrational specific heat $$\mathrm{{\Delta}}{C}_{\mathrm{vib}}$$ of $$+2.7\pm{}1.6$$ J/(kg K) upon heating. The increase in magnitude of the vibrational entropy $$|\mathrm{{\Delta}}{S}_{\mathrm{vib}}|=6.9$$ J/(kg K) of the Fe sublattice at $${T}_{C}$$ upon heating is substantial, if compared with the magnitude of the isothermal entropy change $$|\mathrm{{\Delta}}{S}_{\mathrm{iso}}|$$ of 14.2 J/(kg K) in a field change $$\mathrm{{\Delta}}B$$ from 0 to 1 T, as obtained from isothermal magnetization measurements on our sample and using the Maxwell relation. Finally, we demonstrate that $$\mathrm{{\Delta}}{S}_{\mathrm{vib}}$$ obtained by nuclear resonant inelastic x-ray scattering is a sizable quantity and contributes directly and cooperatively to the total entropy change $$\mathrm{{\Delta}}{S}_{\mathrm{iso}}$$ at the phase transition of $${\mathrm{LaFe}}_{13{-}x}{\mathrm{Si}}_{x}$$.« less