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Original Articles

Prediction of electromagnons in antiferromagnetic ferroelectrics from first-principles: The case of BiFeO3

, , &
Pages 68-75 | Accepted 03 Apr 2015, Published online: 25 Feb 2016

Reference

  • K. Wang, J.-M. Liu, and Z. Ren, Adv. Phys. 58, 321 (2009).
  • M. Cazayous, Y. Gallais, A. Sacuto, R. de Sousa, D. Lebeugle, and D. Colson, Phys. Rev. Lett. 101, 037601 (2008).
  • A. Kumar, N. M. Murari, and R. S. Katiyar, Appl. Phys. Lett. 92, 152907 (2008).
  • G. Komandin, V. Torgashev, A. Volkov, O. Porodinkov, I. Spektor, and A. Bush, Phys. Solid State 52, 734 (2010).
  • A. Pimenov, A. A. Mukhin, V. Y. Ivanov, V. D. Travkin, A. M. Balbashov, and A. Loidl, Nat. Phys. 2, 97 (2006).
  • A. Pimenov, A. Loidl, A. A. Mukhin, V. D. Travkin, V. Y. Ivanov, and A. M. Balbashov, Phys. Rev. B 77, 014438 (2008).
  • A. B. Sushkov, R. V. Aguilar, S. Park, S.-W. Cheong, and H. D. Drew, Phys. Rev. Lett. 98, 027202 (2007).
  • R. P. S. M. Lobo, R. L. Moreira, D. Lebeugle, and D. Colson, Phys. Rev. B 76, 172105 (2007).
  • S. Kamba, D. Nuzhnyy, M. Savinov, J. Sebek, J. Petzelt, J. Prokleˇska, R. Haumont, and J. Kreisel, Phys. Rev. B 75, 024403 (2007).
  • D. Wang, J. Weerasinghe, and L. Bellaiche, Phys. Rev. Lett. 109, 067203 (2012).
  • K. L. Livesey and R. L. Stamps, Phys. Rev. B 81, 094405 (2010).
  • A. B. Sushkov, M. Mostovoy, R. V. Aguilar, S.-W. Cheong, and H. D. Drew, J. Phys.: Condens. Matter 20, 434210 (2008).
  • W. Zhong, D. Vanderbilt, and K. M. Rabe, Phys. Rev. B 52, 6301 (1995).
  • A. Hubert and R. Schfer, Magnetic Domains: The Analysis of Magnetic Microstructures (Springer, 1998).
  • G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
  • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
  • S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B. 57, 1505 (1998).
  • B. K. Mani, C.-M. Chang, and I. Ponomareva, Phys. Rev. B 88, 064306 (2013).
  • The last term in Eq. (1) originates from spin-orbit coupling and renormalizes the eigenvalues of interatomic force constant (IFC) matrix. For example, for the magnetic moment , the IFC eigenvalues obtained from the Hamiltonian of Eq. (1) are and . Here κc is the IFC eigenvalue when spin-orbit coupling is neglected. Technically, the difference between the eigenvalues obtained from DFT calculations with and without spin-orbit interaction is unphysically large suggesting some systematic error in the implementations. This explains why first-principles couplings qαβγδ require experimental input. Therefore these parameters were tuned to reproduce experimental magnon frequency at 300 K [2, 3, 27]. The present paramterization predicts the ground state magnetic moment on Fe m = 3.97[3.97]µB, soft mode frequencies νA1 = 179.9[179.9]cm−1 and νE = 74.0[74.0]cm−1, local mode u = 0.368[0.336]Å, and lattice parameters a = b = c = 5.33[5.44]Å, α = β = γ = 59.6[58.7]˚ of the rhombohedrally distorted perovskite structure. The numbers in brackets give the corresponding first-principles values. These values compare well with the experimental data at room temperature: m = 3.75µB, a = 5.63Å, α = 59.4 [1]. Furthermore, the Hamiltonian predicts the ground state [111] polarization of 99 µC/cm2 in excellent agreement with the experimental value of 100 µC/cm2 [1].
  • Note that the period associated with the given supercell is an order of magnitude smaller than the period of spin cycloid in BiFeO3. Therefore our computational setup models BiFeO3 structures with destroyed cycloid such as nanostructures and ceramics.
  • D. Rapaport, The Art of Molecular Dynamics Simulation (Cambridge University Press, 2001) Chap. 6.
  • J.-P. Rivera and H. Schmid, Ferroelectrics 204, 23 (1997).
  • I. Ponomareva, L. Bellaiche, T. Ostapchuk, J. Hlinka, and J. Petzelt, Phys. Rev. B 77, 012102 (2008).
  • C. Kittel, Phys. Rev. 82, 565 (1951).
  • Note that in our model the anisotropy field is dominated by the contribution from the spontaneous polarization.
  • A. Kumar, J. F. Scott, and R. S. Katiyar, Appl. Phys. Lett. 99, 062504 (2011).
  • P. Rovillain, M. Cazayous, Y. Gallais, A. Sacuto, R. P. S. M. Lobo, D. Lebeugle, D. Colson, Phys. Rev. B 79, 180411 (2009).

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