Crystal field and magnetism with Wannier functions: Orthorhombic rare-earth manganites

Novák, P.; Nekvasil, V.; Knı́žek, K.

doi:10.1016/j.jmmm.2014.01.076

Cited by 32 publications

(31 citation statements)

References 21 publications

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“…3. In the R containing orthorhombic perovskites [3,5,6] remarkable agreement between experimentally obtained spectroscopic data and the calculation was obtained by fixing the value of ∆ at 0.6 Ry. With the same ∆ also the magnetism was calculated and compared with experiment.…”

Section: Hybridization Parametersupporting

confidence: 72%

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Crystal field and magnetism with Wannier functions: rare-earth doped aluminum garnets

Mihóková

Novák

Laguta

2015

Journal of Rare Earths

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Using the recently developed method we calculate the crystal field parameters in yttrium and lutetium aluminum garnets doped with seven trivalent Kramers rare-earth ions. We then insert calculated parameters into the atomic-like Hamiltonian taking into account the electron-electron, spin-orbit and Zeeman interactions and determine the multiplet splitting by the crystal field as well as magneticĝ tensors. We compare calculated results with available experimental data.

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Section: Hybridization Parametersupporting

confidence: 72%

“…As ∆ decreases, the 4f levels get closer to the valence band, for ∆ = 2.7 eV the calculation becomes less stable for lighter R and it crashes for Er and Yb. Similarly as in orthorhombic perovskites [3,5,6] and LaF 3 [4] for fixed ∆ the CFP change smoothly with the number of 4f electrons. In Fig.…”

Section: A Cfp and Multiplet Splittingmentioning

confidence: 61%

Crystal field and magnetism with Wannier functions: rare-earth doped aluminum garnets

Mihóková

Novák

Laguta

2015

Journal of Rare Earths

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“…Pure phase SmMnO 3 has been calcined at 800°C, using sol-gel method [20,21]. Moreover, SmMnO 3 also possesses orthorhombic perovskite structure, with space group Pbnm [22]. Thus, for the compounds of SmFe 1-x Mn x O 3 (0 B x B 0.25), the position and shape of the peaks barely change as x increases, indicating that no obvious structural change is induced by the substitution of Mn 3?…”

Section: Resultsmentioning

confidence: 99%

Manganese substitution effects in SmFeO3 nanoparticles fabricated by self-ignited sol–gel process

Shen

2015

J Sol-Gel Sci Technol

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Through the optimization of process, a series of orthorhombic perovskite SmFe 1-x Mn x O 3 (x = 0, 0.05, 0.1, 0.15, 0.2, 0.25) nanoparticles were readily prepared by selfignited sol-gel process. The Mn substitution effects on the structure, morphology and magnetic properties of SmFeO 3 have been investigated in detail. Pure phase orthorhombic SmFeO 3 is calcinated at 900°C for 3 h. By the introduction of Mn 3? , the synthesis temperature of orthorhombic perovskite-type SmFe 1-x Mn x O 3 particles has been lowered to be around 700°C. At room temperature, weak ferromagnetic behavior is observed at SmFeO 3 which is caused by its canted antiferromagnetic ordering. In the SmFe 1-x Mn x O 3 system for x B 0.15, the weak ferromagnetic interactions are effectively enhanced with increasing Mn 3? , showing increased magnetization and coercive field. However, for SmFe 0.8 Mn 0.2 O 3 and SmFe 0.75 Mn 0.25 O 3 , the weak ferromagnetic couplings begin to decrease. SmFe 0.85 Mn 0.15 O 3 displays the strongest ferromagnetic behavior. This peculiar behavior is ascribed to the complex magnetic interactions between Mn and Fe ions. Graphical Abstract A series of orthorhombic perovskite SmFe 1-x Mn x O 3 (0 B x B 0.25) nanopowders were readily prepared by self-ignited sol-gel process. The calcination temperature has been lowered to be around 700°C by the introduction of Mn 3? . SmFe 0.85 Mn 0.15 O 3 displays the strongest ferromagnetic behavior. The tunability of the magnetic characteristics of SmFe 1-x Mn x O 3 is ascribed to the complex magnetic interactions between Mn and Fe ions.

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“…In the past we developed a method which yields reliable values of CFP in insulators containing the R 3+ ions [1][2][3][4][5]. The method starts with the density functional theory based band structure calculation, followed by a transformation of the Bloch to Wannier basis.…”

Section: Introductionmentioning

confidence: 99%

“…Adroja and Anand [6] made similar measurements for PrCuAl 3 , but in this case from the five excited levels of the ground multiplet only two were detected. * corresponding author; e-mail: novakp@fzu.cz As the method was described already several times before [1][2][3][4][5] we do not repeat a complete description here. In the next section the details of calculation are given, followed by the results and comparison with experiment.…”

Section: Introductionmentioning

confidence: 99%

Magnetism and Crystal Field in PrCuAl₃ and NdCuAl₃

Novák

Diviš

2017

Acta Phys. Pol. A

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During the last five years we developed method to calculate crystal field and magnetism of rare-earth ions in solids. The method is fully ab initio with the exception of a single parameter which adjust the position of f states relative to other valence states and it was successfully applied in insulating systems. In this contribution the method is used to explain multiplet splitting and magnetism in PrCuAl3 and NdCuAl3 intermetallics. For the Nd compound the agreement between theory and experiment is good, while for the PrCuAl3 the agreement is less satisfactory which can be due to the more delocalized 4f electrons of Pr 3+ comparing to Nd 3+ ion.

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Crystal field and magnetism with Wannier functions: Orthorhombic rare-earth manganites

Cited by 32 publications

References 21 publications

Crystal field and magnetism with Wannier functions: rare-earth doped aluminum garnets

Crystal field and magnetism with Wannier functions: rare-earth doped aluminum garnets

Manganese substitution effects in SmFeO3 nanoparticles fabricated by self-ignited sol–gel process

Magnetism and Crystal Field in PrCuAl₃ and NdCuAl₃

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Crystal field and magnetism with Wannier functions: Orthorhombic rare-earth manganites

Cited by 32 publications

References 21 publications

Crystal field and magnetism with Wannier functions: rare-earth doped aluminum garnets

Crystal field and magnetism with Wannier functions: rare-earth doped aluminum garnets

Manganese substitution effects in SmFeO3 nanoparticles fabricated by self-ignited sol–gel process

Magnetism and Crystal Field in PrCuAl3 and NdCuAl3

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Magnetism and Crystal Field in PrCuAl₃ and NdCuAl₃