ec 2016 First-Principles Study of Exchange Interactions of Yttrium Iron Garnet

Yttrium Iron Garnet (YIG) is the ubiquitous magnetic insulator used for studying pure spin currents. The exchange constants reported in the literature vary considerably between different experiments and fitting procedures. Here we calculate them from first-principles. The local Coulomb correction ( U − J ) of density functional theory is chosen such that the parameterized spin model reproduces the experimental Curie temperature and a large electronic band gap, ensuring an insulat-ing phase. The magnon spectrum calculated with our parameters agrees reasonably well with that measured by neutron scattering. A residual disagreement about the frequencies of optical modes indicates the limits of the present methodology.

[1]  Joseph Barker,et al.  Thermal Spin Dynamics of Yttrium Iron Garnet. , 2016, Physical review letters.

[2]  Gerhard Jakob,et al.  Origin of the spin Seebeck effect in compensated ferrimagnets , 2016, Nature Communications.

[3]  R. Duine,et al.  Long-distance transport of magnon spin information in a magnetic insulator at room temperature , 2015, Nature Physics.

[4]  John Jamison,et al.  Long-range pure magnon spin diffusion observed in a nonlocal spin-Seebeck geometry , 2015, 1504.02808.

[5]  Xun-Wang Yan,et al.  Spin wave excitations in AFe1.5Se2 (A = K, Tl): analytical study , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[6]  B. V. van Wees,et al.  Spin caloritronics. , 2011, Nature materials.

[7]  E. Gross,et al.  Magnon spectrum of transition-metal oxides: Calculations including long-range magnetic interactions using the LSDA + U method , 2011 .

[8]  Gerrit E. W. Bauer,et al.  Spin transfer torque on magnetic insulators , 2011, 1103.3764.

[9]  S. Maekawa,et al.  Observation of longitudinal spin-Seebeck effect in magnetic insulators , 2010 .

[10]  S. Maekawa,et al.  Spin Seebeck insulator. , 2010, Nature materials.

[11]  Jiang Xiao,et al.  Theory of magnon-driven spin Seebeck effect , 2010, 1009.0318.

[12]  S. Maekawa,et al.  Transmission of electrical signals by spin-wave interconversion in a magnetic insulator , 2010, Nature.

[13]  C. Brouder,et al.  Element selective X-ray magnetic circular and linear dichroisms in ferrimagnetic yttrium iron garnet films , 2009 .

[14]  T. Oguchi,et al.  Why Are Garnets Not Ferroelectric? A Theoretical Investigation of Y3Fe5O12 , 2008 .

[15]  K. M. Jadhav,et al.  Magnetic and electrical properties of lanthanum substituted yttrium iron garnets , 2006 .

[16]  W. Ching,et al.  Theoretical calculation of the optical properties of Y3Fe5O12 , 2001 .

[17]  I. Turek,et al.  Ab initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni , 2000, cond-mat/0007441.

[18]  W. Ching,et al.  First-principles calculation of the electronic structure of yttrium iron garnet (Y3Fe5O12) , 2000 .

[19]  M. Mitrić,et al.  True magnetic structure of the ferrimagnetic garnet Y3Fe5O12 and magnetic moments of iron ions , 1999 .

[20]  H. Eschrig,et al.  Adiabatic spin dynamics from spin-density-functional theory: Application to Fe, Co, and Ni , 1998 .

[21]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[22]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[23]  Hafner,et al.  Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.

[24]  I. Kolokolov,et al.  The saga of YIG: Spectra, thermodynamics, interaction and relaxation of magnons in a complex magnet , 1993 .

[25]  R. Aiyar,et al.  Spin wave stiffness constants in some ferrimagnetics , 1987 .

[26]  J. Plant.  'Pseudo-acoustic' magnon dispersion in yttrium iron garnet , 1983 .

[27]  R. Aiyar,et al.  Exchange constants in ferrimagnetic garnets , 1980 .

[28]  J. Plant.  Spinwave dispersion curves for yttrium iron garnet , 1977 .

[29]  J. Robertson,et al.  Magneto-optic spectra and the dielectric tensor elements of bismuth-substituted iron garnets at photon energies between 2.2-5.2 eV , 1975 .

[30]  P. Larsen,et al.  High-temperature electrical properties of yttrium iron garnet under varying oxygen pressures , 1974 .

[31]  E. Anderson,et al.  Calculation of the Sublattice Magnetization of Yttrium Iron Garnet by the Oguchi Method , 1968 .

[32]  E. Anderson,et al.  Molecular Field Model and the Magnetization of YIG , 1964 .

[33]  A. B. Harris.  Spin-Wave Spectra of Yttrium and Gadolinium Iron Garnet , 1963 .

[34]  S. Geller,et al.  The effect of dispersion corrections on the refinement of the yttrium-iron garnet structure , 1959 .

[35]  S. Geller,et al.  The crystal structure and ferrimagnetism of yttrium-iron garnet, Y3Fe2(FeO4)3 , 1957 .