Calculation and discussion of the distribution of double magnetic ions in the lattice site: The perovskite structure with d3 -d5 superexchange interaction

Mo, Jiajun; Liu, Min; Xu, Shiyu; Xia, Peng; Zhang, Qinghang; Shen, Jiyu; Xia, Yanfang

doi:10.1016/j.ceramint.2022.06.211

Cited by 6 publications

(6 citation statements)

References 30 publications

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“…Because the ratio of Fe 3þ and Cr 3þ ions at the antisites is comparable, if there are n Fe 3þ ions at the antisites, there also should be n Cr 3þ ions at the antisites. For GdFe p Cr 1Àp O 3 system, the relationship of the amount of nearest neighbor is reported in our previous work [37] ASD ¼ 0.5y À ð0.5 À pÞx pðx þ yÞ…”

Section: The Effect Of External Field On Magnetizationmentioning

confidence: 70%

“…This section is concerned with the cluster state of

{GdFe}_{0.5} {Cr}_{0.5} {normalO}_{3}

.Previously, we have studied the relationship between phase transition temperature, saturation magnetization, and ion distribution. [ 37 ] It is possible to calculate the cluster state of ions using this method. To begin, without Fe–Fe/Cr–Cr clusters, each ion is arranged in a chessboard structure.…”

Section: Resultsmentioning

confidence: 99%

“…Because the ratio of Fe 3+ and Cr 3+ ions at the antisites is comparable, if there are n Fe 3+ ions at the antisites, there also should be n Cr 3+ ions at the antisites. For GdFe p Cr 1−p O 3 system, the relationship of the amount of nearest neighbor is reported in our previous work [ 37 ]

ASD = \frac{0.5 y - false(0.5 - p false) x}{p false(x + y false)}

Z_{{Cr}^{normala} {Fe}^{normalb}} = 6 - Z_{{Cr}^{normala} {Cr}^{normalb}} = \frac{2 x false(1 - p false) false(6 - y false)}{x - y + 2 p y}

Z_{{Cr}^{normalb} {Fe}^{normala}} = 6 - Z_{{Cr}^{normalb} {Cr}^{normala}} = \frac{2 y false(1 - p false) false(6 - x false)}{y - x + 2 p x}

where x is the abbreviation of

Z_{{Fe}^{normala} {Fe}^{normalb}}

and y is the abbreviation of

Z_{{Fe}^{normalb} {Fe}^{normala}}

. The above relationship is applicable to any p ‐value.…”

Section: Resultsmentioning

confidence: 99%

“…

T_{N}^{Fe}

is taken to be 650 ≈ 661 K and

T_{N}^{Cr}

is 170 K. Ref. [ 37 ] provides detailed explanations of the relationship between phase transition temperature

T_{normale}

and exchange constant

J_{FC}

, and

J_{FC}

can be calculated from phase temperature

T_{normale}

, where

T_{normale}

is the phase transition temperature of

{GdFe}_{0.5} {Cr}_{0.5} {normalO}_{3}

and is approximately 260 K as determined by the derivation of dχ/d T − T and 250 K determined by

χ^{- 1}

− T . Take

J_{FF} = - | \frac{J_{FeFe}}{k_{normalB}} |

J_{CC} = - | \frac{J_{CrCr}}{k_{normalB}} |

J_{FC} = \frac{J_{FeCr}}{k_{normalB}}

, the approximate range of exchange constants can be calculated, where

J_{FF}

is in the range of 18.57–18.89 K and

J_{CC}

is 11.33 K. We take

J_{FF}

= 18.6 K in the following calculation.…”

Section: Resultsmentioning

confidence: 99%

“…T Fe N is taken to be 650 % 661 K and T Cr N is 170 K. Ref. [37] provides detailed explanations of the relationship between phase transition temperature T e and exchange constant J FC , and J FC can be calculated from phase temperature T e , where T e is the phase transition temperature of GdFe 0.5 Cr 0.5 O 3 and is approximately 260 K as determined by the derivation of dχ/dTÀT and 250 K determined by χ À1 ÀT. Take…”

Section: The Effect Of External Field On Magnetizationmentioning

confidence: 99%

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Quantitative Calculation of the Clustering Behavior of Fe‐Rich and Cr‐Rich REFe_pCr_1−pO₃ Crystals

Liu

Zhang

et al. 2022

Physica Rapid Research Ltrs

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This work has focused on the cluster state of B‐site ions in the rare‐earth perovskite REFepCr1−pO3, and GdFe0.5Cr0.5O3 is taken for instance. This analysis indicates a paramagnetic behavior of the system, which originates from the paramagnetic contribution of the Gd3+. An internal‐field model is used to simplify the superexchange interaction between the A/B‐sites. Furthermore, the cluster state of B‐site ions is computed using the average number of nearest‐neighborhoods. Using Marine Predator Algorithm to fit the experiment data, it is found that Fe–Cr interaction does not conform to the case of ferromagnetic superexchange; therefore, there is no spin glass behavior in this system. Via fitting the Mossbauer spectrum at low temperatures (120 and 12 K), the calculations described above are verified. The calculation gives the hyperfine‐field intervals of 2.47 and 0.92 T at 120 and 12 K. It is found that B‐site ions tend to form clusters. The arrangement of the ions is random and without the tendency of orderly interval occupation of ions (like double perovskite). The study sheds light on the mechanism of single‐ion clustering and introduces new methods for calculating single‐ion clustering states. It can also be applied to the case of other A‐site ions in perovskite system and is not just limited to p = 0.5 in REBpB’1−pO3.

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Section: The Effect Of External Field On Magnetizationmentioning

confidence: 70%

“…This section is concerned with the cluster state of

{GdFe}_{0.5} {Cr}_{0.5} {normalO}_{3}

Section: Resultsmentioning

confidence: 99%

ASD = \frac{0.5 y - false(0.5 - p false) x}{p false(x + y false)}

Z_{{Cr}^{normala} {Fe}^{normalb}} = 6 - Z_{{Cr}^{normala} {Cr}^{normalb}} = \frac{2 x false(1 - p false) false(6 - y false)}{x - y + 2 p y}

Z_{{Cr}^{normalb} {Fe}^{normala}} = 6 - Z_{{Cr}^{normalb} {Cr}^{normala}} = \frac{2 y false(1 - p false) false(6 - x false)}{y - x + 2 p x}

where x is the abbreviation of

Z_{{Fe}^{normala} {Fe}^{normalb}}

and y is the abbreviation of

Z_{{Fe}^{normalb} {Fe}^{normala}}

. The above relationship is applicable to any p ‐value.…”

Section: Resultsmentioning

confidence: 99%

“…

T_{N}^{Fe}

is taken to be 650 ≈ 661 K and

T_{N}^{Cr}

is 170 K. Ref. [ 37 ] provides detailed explanations of the relationship between phase transition temperature

T_{normale}

and exchange constant

J_{FC}

, and

J_{FC}

can be calculated from phase temperature

T_{normale}

, where

T_{normale}

is the phase transition temperature of

{GdFe}_{0.5} {Cr}_{0.5} {normalO}_{3}

and is approximately 260 K as determined by the derivation of dχ/d T − T and 250 K determined by

χ^{- 1}

− T . Take

J_{FF} = - | \frac{J_{FeFe}}{k_{normalB}} |

J_{CC} = - | \frac{J_{CrCr}}{k_{normalB}} |

J_{FC} = \frac{J_{FeCr}}{k_{normalB}}

, the approximate range of exchange constants can be calculated, where

J_{FF}

is in the range of 18.57–18.89 K and

J_{CC}

is 11.33 K. We take

J_{FF}

= 18.6 K in the following calculation.…”

Section: Resultsmentioning

confidence: 99%

Section: The Effect Of External Field On Magnetizationmentioning

confidence: 99%

See 3 more Smart Citations

Quantitative Calculation of the Clustering Behavior of Fe‐Rich and Cr‐Rich REFe_pCr_1−pO₃ Crystals

Liu

Zhang

et al. 2022

Physica Rapid Research Ltrs

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Calculation of special spin behavior of Dy3+ in DyFe1−xCrxO3 system by molecular field model

Gao,

Shen,

et al. 2024

J Mater Sci: Mater Electron

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The Role of B-Site Distribution in Ca₂FeReO₆

Liu,

Mo,

et al. 2024

J. Phys. Chem. C

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This study systematically investigates the spin glass behavior of the double perovskite Ca 2 FeReO 6 . Building on previous research, we developed a formula to quantify the distribution of ions at the B-site, incorporating next-nearest-neighbor interactions. Using molecular field theory and Monte Carlo simulations, we examined the influence of different arrangements of B-site ions on frustration effects. The B-site is divided into a-site and b-site, with the number of nearest neighbors from Fe a to Fe b (and vice versa) defined as Z x (Z y ). The strongest frustration occurs when Z x (or Z y ) ≈ 2 and Z y (or Z x ) ≈ 5, resulting in a radial pattern under comparable conditions. Significant frustration effects are also observed when Z x (or Z y ) ≈ 3 and Z y (or Z x ) ≈ 4. These effects are reflected in the variations in ground-state magnetization and the thermal energy step in relation to Z x and Z y . The model proposed in this study is applicable to most B-site disordered perovskite systems as well as other chemically disordered frustrated systems.

show abstract

Calculation and discussion of the distribution of double magnetic ions in the lattice site: The perovskite structure with d3 -d5 superexchange interaction

Cited by 6 publications

References 30 publications

Quantitative Calculation of the Clustering Behavior of Fe‐Rich and Cr‐Rich REFe_pCr_1−pO₃ Crystals

Quantitative Calculation of the Clustering Behavior of Fe‐Rich and Cr‐Rich REFe_pCr_1−pO₃ Crystals

Calculation of special spin behavior of Dy3+ in DyFe1−xCrxO3 system by molecular field model

The Role of B-Site Distribution in Ca₂FeReO₆

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Calculation and discussion of the distribution of double magnetic ions in the lattice site: The perovskite structure with d3 -d5 superexchange interaction

Cited by 6 publications

References 30 publications

Quantitative Calculation of the Clustering Behavior of Fe‐Rich and Cr‐Rich REFepCr1−pO3 Crystals

Quantitative Calculation of the Clustering Behavior of Fe‐Rich and Cr‐Rich REFepCr1−pO3 Crystals

Calculation of special spin behavior of Dy3+ in DyFe1−xCrxO3 system by molecular field model

The Role of B-Site Distribution in Ca2FeReO6

Contact Info

Product

Resources

About

Quantitative Calculation of the Clustering Behavior of Fe‐Rich and Cr‐Rich REFe_pCr_1−pO₃ Crystals

Quantitative Calculation of the Clustering Behavior of Fe‐Rich and Cr‐Rich REFe_pCr_1−pO₃ Crystals

The Role of B-Site Distribution in Ca₂FeReO₆