The role of 4f-electron on spin reorientation transition of NdFeO3: A first principle study

Chen, La; Li, Tongwei; Cao, Shixun; Yuan, Shujuan; Hong, Fung‐E; Zhang, Jincang

doi:10.1063/1.4716187

Cited by 65 publications

(33 citation statements)

References 35 publications

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“…It is clear from the calculations that c direction is preferred direction for this low temperature phase which is again consistent with our experimental observation of Γ 2 (G z , F x ) phase. This was also found to be the case for NdFeO 3 [22]. Above mentioned results indicate that Nd-Fe or Nd-Mn exchange interactions play dominant role in deciding the spin orientations of Fe/Mn spins in low temperature Γ 2 phase.…”

Section: Electronic Structuresupporting

confidence: 58%

“…al. [22]). Similarly, for the low temperature Γ phase (below spin reorientation transition) with G z -type ordering, we have considered the corresponding experimental structure with optimized ionic positions and and Fe/Mn spins forming a G-type magnetic ordering among themselves.…”

Section: Electronic Structurementioning

confidence: 99%

“…This transition might be continuous/abrupt depending upon the of RE element [9]. NdFeO 3 is one of the well studied family members of orthoferrite materials which exhibits antiferromagnetic ordering and temperature dependent SR [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25]. It crystallizes in orthorhombic crystal structure of the space group P bnm and comprises of highly distorted corner shared Mn(Fe)O 6 octahedra.…”

Section: Introductionmentioning

confidence: 99%

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Spin reorientation inNdFe0.5Mn0.5O3: Neutron scattering andab initiostudy

et al. 2017

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The structural, magnetic, and electronic properties of NdFe0.5Mn0.5O3 have been studied in detail using bulk magnetization, neutron/x-ray diffraction and first principles density functional theory calculations. The material crystallizes in the orthorhombic P bnm structure, where both Mn and Fe occupy the same crystallographic site (4b). Mn/Fe sublattice of the compound orders in to a G-type antiferromagnetic phase close to 250 K where the magnetic structure belongs to Γ1 irreducible representation with spins aligned along the crystallographic b direction. This is unconventional in the sense that most of the orthoferrites and orthochromites order in the Γ4 representation below the Néel temperature.This magnetic structure then undergoes a complete spin reorientation transition with temperature in the range 75 K > ∼ T > ∼ 25 K where the magnetic structure exists as a sum of two irreducible representations (Γ1+Γ2) as seen from neutron diffraction measurements. At 6 K, the magnetic structure belongs entirely to Γ2 representation with spins aligned antiferromagnetically along the crystallographic c direction having a small ferromagnetic component (Fx). The unusual spin reorientation and correlation between magnetic ground state and electronic structure have been investigated using first principles calculations within GGA+U and GGA+U+SO formalisms.

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Section: Electronic Structuresupporting

confidence: 58%

Section: Electronic Structurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Spin reorientation inNdFe0.5Mn0.5O3: Neutron scattering andab initiostudy

et al. 2017

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“…For other RFeO 3 systems like R = Nd, Er, Ho, etc., their onset temperatures of long-range ordering of rare earth sublattices are all below 100 K. Our first-principles calculation study10 for NdFeO 3 system indicates that the spin reorientation transition of Fe-sublattice can be ascribed to the exchange interaction between Nd-4f and Fe-3d electrons, which are mediated by O-2p state. As the temperature decreases, the superexchange angle of Fe-O-Fe gets larger, the Fe-O and Nd-O bonds become more covalent, and the exchange interactions become stronger.…”

mentioning

confidence: 69%

Temperature induced Spin Switching in SmFeO3 Single Crystal

Cao

Zhao

Kang

et al. 2014

Sci Rep

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212

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The prospect of controlling the magnetization (M) of a material is of great importance from the viewpoints of fundamental physics and future applications of emerging spintronics. A class of rare-earth orthoferrites RFeO3 (R is rare-earth element) materials exhibit striking physical properties of spin switching and magnetization reversal induced by temperature and/or applied magnetic field. Furthermore, due to the novel magnetic, magneto-optic and multiferroic properties etc., RFeO3 materials are attracting more and more interests in recent years. We have prepared and investigated a prototype of RFeO3 materials, namely SmFeO3 single-crystal. And we report magnetic measurements upon both field cooling (FC) and zero-field cooling (ZFC) of the sample, as a function of temperature and applied magnetic field. The central findings of this study include that the magnetization of single-crystal SmFeO3 can be switched by temperature, and tuning the magnitude of applied magnetic field allows us to realize such spin switching even at room temperature.

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“…In fact, once the 4f -electronic states are repopulated, the spin reorientation is triggered in rare-earth orthoferrites by the spin-spin interaction between the rare-earth and the Fe ions. 22 In the case of ErFeO 3 the value for the Er-Fe spin-spin interaction E Er-Fe has been experimentally obtained. 23 From this parameter it is straightforward to derive the time scale of this interaction, which results in τ Er-Fe ∼ h/E Er-Fe ∼ 10 ps.…”

mentioning

confidence: 99%