Combined first-principles and model Hamiltonian study of the perovskite series<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>R</mml:mi><mml:mi>MnO</mml:mi></mml:mrow><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>(</mml:mo><mml:mrow><mml:mi>R</mml:mi><mml:mo>=</mml:mo><mml:mi>La</mml:mi><mml:mo>,</mml:mo><mml:mi>Pr</mml:mi><mml:mo>,</mml:mo><mml:mi>Nd</mml:mi><mml:mo>,</mml:mo><mml:mi>Sm</mml:mi><mml

Kováčik, Roman; Murthy, Sowmya Sathyanarayana; Quiroga, Carmen E.; Ederer, Claude; Franchini, Cesare

doi:10.1103/physrevb.93.075139

Cited by 33 publications

(25 citation statements)

References 84 publications

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“…29, 30 Ederer, Kovacic and collaborators [28][29][30][31][32][33][34][35] performed a careful analysis using hybrid functionals on the iso-electronic series by exchanging the A-type cation and extracted parameters for model hamiltonians.…”

Section: 22mentioning

confidence: 99%

Electronic structure of Pr1−xCaxMnO3

et al. 2017

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The electronic structure of Pr1−xCaxMnO3 has been investigated using a combination of firstprinciples calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy (EELS), and optical absorption. The full range of compositions, x = 0, 1/2, 1, and a variety of magnetic orders have been covered. Jahn-Teller as well as Zener polaron orders are considered. The free parameters of the local hybrid density functionals used in this study has been determined by comparison with measured XPS spectra. A model Hamiltonian, valid for the entire doping range, has been extracted. A simple local-orbital picture of the electronic structure for the interpretation of experimental spectra is provided. The comparison of theoretical calculations and different experimental spectra provide a detailed and consistent picture of the electronic structure. The large variations of measured optical absorption spectra are traced back to the coexistence of magnetic orders respectively to the occupation of local orbitals. A consistent treatment of the Coulomb interaction indicate a partial cancellation of Coulomb parameters and support the dominance of the electron-phonon coupling.

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Section: 22mentioning

confidence: 99%

Electronic structure of Pr1−xCaxMnO3

et al. 2017

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“…However, the local oxygen octahedral distortions account in OO lead to type 1 structure. Taking into account possible terms  ,n ,  ,n in vibronic interaction (15),  may change slightly. On …”

Section: La 1/3 Ca 2/3 Mnomentioning

confidence: 99%

“…The absence of precise values makes the MS description impossible for magnetically frustrated compounds such as La 1/3 Ca 2/3 MnO 3 or BiMnO 3 . For SE parameters description, the ab initio calculations [12], Kugel-Khomskii model [8], orbitally-dependent phenomenological model [4,9,10,17], next-nearest neighbor model [4,7,15], double-exchange model [7,11] are applied. The ab initio calculations require preliminary assumption of MS [12,13].…”

Section: Introductionmentioning

confidence: 99%

Vibronic interaction as main reason of magnetic ordering in insulating manganites R_1–xA_xMnO₃

Gonchar

Никифоров

2018

EPJ Web Conf.

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“…While it is certainly true that first-principles calculations contributed a lot to understanding LaMnO 3 and related phenomena, the fully ab-initio description is still far from being satisfactory. Calculating the correct magnetic ground state and electronic structures have proven to be non-trivial [38,42,45,47,54,59,61]. For example, the microscopic origin of the A-AFM ground state and the electronic nature of its gap have been under debate.…”

Section: Introductionmentioning

confidence: 99%

Charge density functional plus U theory of LaMnO3 : Phase diagram, electronic structure, and magnetic interaction

et al. 2018

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We perform charge density functional theory plus U calculation of LaMnO3. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is crucial to correctly describe the phase diagram, electronic structure and magnetic property. Using magnetic force linear response calculation, a long-standing issue is clarified regarding the second neighbor out-of-plane interaction strength. We also estimate the orbital-resolved magnetic couplings. Remarkably, the inter-orbital eg-t2g interaction is quite significant due to the Jahn-Teller distortion and orbital ordering. arXiv:1803.00213v1 [cond-mat.str-el]

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Combined first-principles and model Hamiltonian study of the perovskite seriesRMnO3(R=La,Pr,Nd,Sm

Cited by 33 publications

References 84 publications

Electronic structure of Pr1−xCaxMnO3

Electronic structure of Pr1−xCaxMnO3

Vibronic interaction as main reason of magnetic ordering in insulating manganites R_1–xA_xMnO₃

Charge density functional plus U theory of LaMnO3 : Phase diagram, electronic structure, and magnetic interaction

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Combined first-principles and model Hamiltonian study of the perovskite seriesRMnO3(R=La,Pr,Nd,Sm

Cited by 33 publications

References 84 publications

Electronic structure of Pr1−xCaxMnO3

Electronic structure of Pr1−xCaxMnO3

Vibronic interaction as main reason of magnetic ordering in insulating manganites R1–xAxMnO3

Charge density functional plus U theory of LaMnO3 : Phase diagram, electronic structure, and magnetic interaction

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Vibronic interaction as main reason of magnetic ordering in insulating manganites R_1–xA_xMnO₃