Magnetoelectric Interactions in Mn- and Co-Doped Incipient Ferroelectrics from Density Functional Calculations

References

• Kleemann , W. , Shvartsman , V. V. , Bedanta , S. , Borisov , P. , Tkach , A. and Vilarinho , P. M. 2008 . (Sr,Mn)TiO3—a magnetoelectrically coupled multiglass . J. Phys.: Cond. Matt. , 20 : 434216 [6 pages]
   Web of Science ®Google Scholar
• Shvartsman , V. V. , Bedanta , S. , Borisov , P. , Kleemann , W. , Tkach , A. and Vilarinho , P. M. 2008 . (Sr,Mn)TiO3: A magnetoelectric multiglass . Phys. Rev. Lett. , 101 : 165704 [4 pages]
   PubMed Web of Science ®Google Scholar
• Kleemann , W. , Bedanta , S. , Borisov , P. , Shvartsman , V. V. , Miga , S. , Dec , J. , Tkach , A. and Vilarinho , P. M. 2009 . Multiglass order and magnetoelectricity in Mn2+ doped incipient ferroelectrics . Eur. Phys. J. B. , 71 : 407
   Web of Science ®Google Scholar
• Kuzian , R. O. , Dare , A.-M. , Kondakova , I. V. , Raymond , L. , Hayn , R. and Laguta , V. V. 2010 . Magneto-electric couplings in Sr1-xMnxTi1-yMnyO3 . IOP Conf. Series: Mat. Sci. and Engineering , 15 : 012047 [8 pages]
   Google Scholar
• Muller , K. A. 1959 . Electron Paramagnetic resonance of manganese IV in SrTiO3 . Phys. Rev. Lett. , 2 : 341 – 343 . K. A. Muller and H. Burkard, SrTiO3: An intrinsic quantum paraelectric below 4 K. Phys. Rev. B. 19, 3593–3602 (1979)
   Web of Science ®Google Scholar
• Laguta , V. V. , Kondakova , I. V. , Bykov , I. P. , Glinchuk , M. D. , Tkach , A. , Vilarinho , P. M. and Jastrabik , L. 2007 . Electron spin resonance investigation of Mn2+ ions and their dynamics in Mn-doped SrTiO3 . Phys. Rev. B. , 76 : 054104 [6 pages]
   Google Scholar
• Kondakova , I. V. , Kuzian , R. O. , Raymond , L. , Hayn , R. and Laguta , V. V. 2009 . Evidence for impurity-induced polar state in Sr1−x MnxTiO3 from density functional calculations . Phys. Rev. B. , 79 : 134117 [7 pages]
   Google Scholar
• Levin , I. , Krayzman , V. , Woicik , J. C. , Tkach , A. and Vilarinho , P. M. 2010 . X-ray absorption fine structure studies of Mn coordination in doped perovskite SrTiO3 . Appl. Phys. Lett. , 96 : 052904 [3 pages]
   Web of Science ®Google Scholar
• Kuzian , R. O. , Laguta , V. V. , Dare , A. M. , Kondakova , I. V. , Marysko , M. , Raymond , L. , Garmash , E. P. , Pavlikov , V. N. , Tkach , A. , Vilarinho , P. M. and Hayn , R. 2010 . Mechanisms of magnetoelectricity in manganese doped incipient ferroelectrics . EPL , 92 : 17007
   Google Scholar
• FPLO-9.00-34 [improved version of the code by , Koepernik , K. and Eschrig , H. 1999 . Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme . Phys. Rev. B. , 59 : 1743 – 1757 .
   Web of Science ®Google Scholar
• Perdew , J. P. and Wang , Y. 1992 . Accurate and simple analytic representation of the electron-gas correlation energy . Phys. Rev. B. , 45 : 13244 – 13249 .
   PubMed Web of Science ®Google Scholar
• Fennie , C. J. and Rabe , K. M. 2006 . Magnetically induced phonon anisotropy in ZnCr2O4 from first principles . Phys. Rev. Lett. , 96 : 205505 [4pages]; Magnetic and electric phase control in epitaxial EuTiO3 from first principles. ibid. 97, 267602 (2006) [4 pages]
   PubMedGoogle Scholar
• Chanier , T. , Virot , F. and Hayn , R. 2009 . Chemical trend of exchange coupling in diluted magnetic II-VI semiconductors: Ab initio calculations . Phys. Rev. B. , 79 : 205204 [8 pages]
   Google Scholar
• Eschrig , H. , Koepernik , K. and Chaplygin , I. 2003 . Density functional application to strongly correlated electron systems . J. Solid State Chem. , 176 : 482 – 495 .
   Web of Science ®Google Scholar
• Prosandeev , S. A. , Cockayne , E. and Burton , B. P. 2003 . Energetics of Li atom displacements in K1-x LixTaO3: First-principles calculations . Phys. Rev. B. , 68 : 014120 [13 pages]
   Web of Science ®Google Scholar