Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials

Korotin, Dm. M.; Kozhevnikov, Anton; Skornyakov, S. L.; Leonov, I.; Binggeli, N.; Анисимов, В. И.; Trimarchi, Giancarlo

doi:10.1140/epjb/e2008-00326-3

Cited by 109 publications

(76 citation statements)

References 33 publications

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“…In the site-selective Mott state the singlet formation energy dictates the magnitude of the insulating gap, while the valence difference between the two Ni sites, of course nonzero by symmetry, is very small and is not relevant to the physics. Our DFT+DMFT calculations [11] are performed using the Vienna ab-initio simulation package [12,13] (VASP) to obtain bands from which localized Ni d orbitals (DMFT basis set) and O p orbitals are constructed using maximally localized Wannier functions [14] defined over the full ∼10eV range spanned by the p-d band complex. The VASP calculations are performed using the Perdue-Burke-Ernzerhof exchange-correlation functional with a k-point mesh of 6 × 6 × 6 and an energy cutoff of 400eV.…”

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confidence: 99%

Site-Selective Mott Transition in Rare-Earth-Element Nickelates

2012

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A combination of density functional and dynamical mean field theory calculations are used to show that the remarkable metal-insulator transition in the rare earth nickelate perovskites arise from a site-selective Mott phase, in which the d-electrons on a half of the Ni ions are localized to form a fluctuating moment while the d-electrons on other Ni ions form a singlet with holes on the surrounding oxygen ions. The calculation reproduces key features observed in the nickelate materials, including an insulating gap in the paramagnetic state, a strong variation of static magnetic moments among Ni sites and an absence of "charge order". A connection between structure and insulating behavior is documented. The site-selective Mott transition may be a more broadly applicable concept in the description of correlated materials.

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confidence: 99%

Site-Selective Mott Transition in Rare-Earth-Element Nickelates

2012

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“…The LDA+DMFT calculations [24][25][26] in the present paper have been carried out by using the pseudopotential plane-wave method with the QUANTUM ESPRESSO package [27] for the LDA part and continuous-time quantum Monte Carlo (CTQMC) [28,29] as the impurity solver for the DMFT part. The single particle LDA Hamiltonian is obtained by applying a projection onto atomic-centered symmetry-constrained Wannier function (WF) orbitals including all the Co 3d and oxygen 2p orbitals, which is described in details in Ref.…”

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confidence: 99%

Pressure-driven orbital selective insulator-to-metal transition and spin-state crossover in cubic CoO

Wang

Dai

2012

Phys. Rev. B

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The metal-insulator and spin state transitions of CoO under high pressure are studied by using density functional theory combined with dynamical mean-field theory. Our calculations predict that the metal-insulator transition in CoO is a typical orbital selective Mott transition, where the t2g orbitals of Co 3d shell become metallic firstly around 60 GPa while the eg orbitals still remain insulating until 170 GPa. Further studies of the spin states of Co 3d shell reveal that the orbital selective Mott phase in the intermediate pressure regime is mainly stabilized by the high-spin state of the Co 3d shell and the transition from this phase to the full metallic state is driven by the high-spin to low-spin transition of the Co 2+ ions. Our results are in good agreement with the most recent transport and x-ray emission experiments under high pressure.PACS numbers: 71.30.+h, 71.27.+a, 75.30.Wx, 91.60.Gf Although the Mott metal-insulator transition (MIT) has been studied extensively for decades, most of the works are focused on the single band Hubbard model, where the Mott transition is driven completely by the ratio of the local Coulomb interaction and band width. While most of the Mott MITs in realistic materials [1] involve more than one band where the transition is driven not only by the local Coulomb interaction but also by the distribution of the electrons among these bands. For example, the redistribution of the four electrons among three bands may lead to so-called orbital selective Mott transition (OSMT) [2][3][4][5][6][7] in the t 2g bands. On the other hand, in many systems the redistribution of the electrons among different bands is induced by the crossover in spin states, i.e. the high-spin (HS) to low-spin (LS) transition [8]. Therefore in realistic materials (e.g. in 3d transition metal compounds) the Mott MIT and spin state crossovers are closely related to each other [9][10][11][12][13][14][15].Recently the high pressure experiments on charge transfer insulator CoO revealed very interesting behaviors in both transport properties and x-ray emission spectroscopy (XES). The transport measurement [16] indicated that with the increment of pressure there are two transitions in resistivity, one happens around 60 GPa and the other one takes place around 130 GPa. While the room temperature XES measurements [17,18] on the similar sample show that the spin state of Co 2+ ions persist in the HS state all the way to 140 GPa, after which the crossover from HS to LS states happens. Hence the interplay between the HS-LS transition and the two-step Mott insulator transition becomes the key factor to understand the underlying physics in CoO.The pressure-driven MIT and magnetic moment collapse in transition metal oxides have been studied by first principles calculations widely [9-11, 13, 19, 20]. As to CoO, its magnetic state transition under pressure was first discussed [13] within the Stoner scenario by employing the local spin density approximation (LSDA) and generalized gradient approximation (GGA) approaches of d...

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“…Following Anisimov et al [160] and Trimarchi et al [161] we construct a basis set of atomic-centered symmetry-constrained Wannier functions [160][161][162][163], which allows us to build up an effective low-energy HamiltonianĤ DFT for the partially occupied correlated orbitals, e.g., d of f orbitals of transition-metal ions. The HamiltonianĤ DFT , which provides a realistic description of the singleelectron band structure of a material, is further supplemented by on-site Coulomb interactions for the correlated orbitals.…”

Section: Methodological Developments: Total-energy Functional and A Fmentioning

confidence: 99%

“…The termĤ DC is a double-counting correction which accounts for the electronic interactions already described by DFT. The Coulomb repulsion U and Hund's coupling J can be evaluated using constrained DFT and/or constrained random phase approximation (RPA) methods within a Wannier-functions formalism [163]. The U and J values are related to the matrix notation as U = {m} U σσ mm /N 2 and…”

Section: Methodological Developments: Total-energy Functional and A Fmentioning

confidence: 99%

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LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

Kuneš

Leonov

Augustinský

et al. 2017

Eur. Phys. J. Spec. Top.

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Abstract. Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the linear response characteristics, or by simulating the ordered phases of the materials under investigation. We developed the necessary tools within the dynamical mean-field theory (DMFT) to search for electronic instabilities in materials close to spin-state crossovers and to analyze the properties of the corresponding ordered states. This investigation, motivated by the physics of LaCoO 3, led to a discovery of condensation of spinful excitons in the two-orbital Hubbard model with a surprisingly rich phase diagram. The results are reviewed in the first part of the article. Electronic correlations can also be the driving force behind structural transformations of materials. To be able to investigate correlation-induced phase instabilities we developed and implemented a formalism for the computation of total energies and forces within a fully charge self-consistent combination of density functional theory and DMFT. Applications of this scheme to the study of structural instabilities of selected correlated electron materials such as Fe and FeSe are reviewed in the second part of the paper.

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Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials

Cited by 109 publications

References 33 publications

Site-Selective Mott Transition in Rare-Earth-Element Nickelates

Site-Selective Mott Transition in Rare-Earth-Element Nickelates

Pressure-driven orbital selective insulator-to-metal transition and spin-state crossover in cubic CoO

LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

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