Ground-state and excited-state properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LaMnO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>from full-potential calculations

Ravindran, P.; Kjekshus, Arne; Fjellvåg, H.; Delin, Anna; Eriksson, Olle

doi:10.1103/physrevb.65.064445

Cited by 115 publications

(85 citation statements)

References 109 publications

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“…When comparing with the metallic character of the cubic perovskite-like systems ͑not shown͒, despite their FM or AFM spin alignments, the effect of the Jahn-Teller distortion and of the octahedral tilting is seen to result in a removal of states at the Fermi level by opening band gaps. 17 As shown in Fig. 2͑c͒, the precise value of the band gap is strongly affected by the inclusion of correlation effects: for the extreme case of U = 8 eV, the gap increases up to ϳ2.5 eV.…”

Section: Resultsmentioning

confidence: 99%

“…In Table I, we report the total energies ͑calculated per formula unit containing one Mn atom͒ with respect to the FM phase. If we restrict to the FM and AFM-A, C, and G orderings ͑i.e., we neglect possible next-nearest-neighbors AFM coupling͒, the situation for HoMnO 3 , TbMnO 3 , and YMnO 3 is common to the well studied LaMnO 3 , where the most stable magnetic configuration, as experimentally observed 16 and theoretically confirmed, 17,18 is the AFM-A type. 19 However, the inclusion of the AFM-E in the subset of considered magnetic configurations largely changes the scenario: interestingly, among the collinear magnetic orderings, ͑i͒ HoMnO 3 show AFM-E as a magnetic ground state, in excellent agreement with experiments, ͑ii͒ both YMnO 3 and TbMnO 3 show the AFM-E type TABLE I.…”

Section: Resultsmentioning

confidence: 99%

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First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites

et al. 2006

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First-principles calculations have been performed for different collinear magnetic orderings in orthorhombic manganites, such as HoMnO 3 , TbMnO 3 , and YMnO 3 , showing large GdFeO 3 -like distortions. Our results suggest that the AFM-E type ordering, experimentally observed in HoMnO 3 and recently proposed from model Hamiltonian studies, is indeed the magnetic ground state. Its stability is strongly connected with octahedral distortions and points to the relevance of structural more than chemical effects. The calculated exchange constants, extracted from a Heisenberg model used to fit the first-principles total energies, show that the ferromagnetic in-plane nearest-neighbor coupling is reduced compared to less-distorted manganites, such as LaMnO 3 . In parallel, the antiferromagnetic next-nearest-neighbor coupling along planar Mn-O-O-Mn paths in highly distorted manganites plays a relevant role in the stabilization of the AFM-E spin configuration. In agreement with experiments, the density of states shows that this phase is insulating with an indirect band gap of ϳ0.5 eV.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites

et al. 2006

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“…55,56 However, the subsequent structural optimization within the magnetic LDA/GGA calculations results in a metallic solution with reduced JT distortion. 56,57 In this situation, only the LDA+U scheme is found to give, at equilibrium, the correct insulating character of the low-temperature antiferromagnetic phase and a JT distortion in satisfactory agreement with experiment.…”

Section: Application To Lamnomentioning

confidence: 99%

Computation of correlation-induced atomic displacements and structural transformations in paramagneticKCuF3andLaMnO3

et al. 2010

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We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The present approach allows us to investigate complex materials with strongly interacting electrons and is able to treat atomic displacements, and hence structural transformations, caused by electronic correlations. Here it is employed to investigate two prototypical Jahn-Teller materials, KCuF 3 and LaMnO 3 , in their paramagnetic phases. The computed equilibrium Jahn-Teller distortion and antiferro-orbital order agree well with experiment, and the structural optimization performed for paramagnetic KCuF 3 yields the correct lattice constant, equilibrium Jahn-Teller distortion and tetragonal compression of the unit cell. Most importantly, the present approach is able to determine correlation-induced structural transformations, equilibrium atomic positions and lattice structure in both strongly and weakly correlated solids in their paramagnetic phases as well as in phases with long-range magnetic order.

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“…The experimental results are interpreted and discussed with the combined analysis of accurate state-of-the-art fullpotential density-functional calculations within the generalized gradient correction and the fixed-spin moment method. Recently, electronic structure properties of perovskites were reliably predicted with this ab-initio method [17]. The combination of the bulksensitive RSXE spectroscopy and the band-structure calculations presented here should give reliable insight into the issue of the spin-transition(s) in LaCoO 3 .…”

Section: Introductionmentioning

confidence: 99%

Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy

Magnuson¹,

Butorin²,

Såthe³

et al. 2004

Europhys. Lett.

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The spin transition in LaCoO 3 is investigated by temperature-dependent resonant soft X-ray emission spectroscopy near the Co 2p absorption edges. This element-specific technique is more bulk sensitive with respect to the temperature induced spin-state of the Co 3+ ions in LaCoO 3 than other high-energy spectroscopic methods. The spin transition is interpreted and discussed with ab-initio density-functional theory within the fixed-spin moment method, which is found to yield consistent spectral functions to the experimental data. The spectral changes for LaCoO 3 as a function of temperature suggest a change in spin-state as the temperature is raised from 85 to 300 K while the system remains in the same spin state as the temperature is further increased to 510 K.

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Ground-state and excited-state properties ofLaMnO3from full-potential calculations

Cited by 115 publications

References 109 publications

First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites

First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites

Computation of correlation-induced atomic displacements and structural transformations in paramagneticKCuF3andLaMnO3

Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy

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Ground-state and excited-state properties ofLaMnO3from full-potential calculations

Cited by 115 publications

References 109 publications

First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites

First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites

Computation of correlation-induced atomic displacements and structural transformations in paramagneticKCuF3andLaMnO3

Spin transition in LaCoO 3 investigated by resonant soft X-ray emission spectroscopy

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Product

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Spin transition in LaCoO ₃ investigated by resonant soft X-ray emission spectroscopy