21 hasil untuk "Claude Ederer"
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Artikel Jurnal
Quadrupole formation and coupling to magnetic and structural degrees of freedom in the 5d^{1} double perovskites Ba_{2}MgReO_{6} and Ba_{2}NaOsO_{6}
We investigate the interplay between charge, magnetic, and structural degrees of freedom in the isostructural and isoelectronic 5d^{1} double perovskites Ba_{2}MgReO_{6} and Ba_{2}NaOsO_{6}. Using first-principles-based electronic structure calculations, we show that both materials exhibit a…
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Artikel Jurnal
Magnetic and ferroelectric properties of Sr_{1−x}Ba_{x}MnO_{3} from first principles
Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr_{1−x}Ba_{x}MnO_{3}, with focus on x=0.5, under isotropic volume expansion or compression and biaxial strain. Our results indicate that, unexpectedly, Ba substitution alters the electronic…
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Artikel Jurnal
Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO_{3}
We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO_{3} using the constrained random-phase approximation (cRPA). While in many correlated materials the formation of a Mott-insulating state is driven by a large local Coulomb repulsion, represented…
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Artikel Jurnal
Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
Abstract Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM d states. Here, we emphasize the importance of also accounting for corrections of the…
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Artikel Jurnal
Multipoles as quantitative order parameters for altermagnetic spin splitting
We establish a quantitative relation between the altermagnetic spin splitting and different higher-order multipoles of the charge and magnetization density around the magnetic atoms. Magnetic multipoles such as octupoles or triakontadipoles have been suggested as potential ferroic order parameters…
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Artikel Jurnal
Effect of chemical disorder on the magnetic anisotropy in L1_{0} FeNi from first-principles calculations
We use first-principles calculations to investigate how deviations from perfect chemical order affect the magnetocrystalline anisotropy energy (MAE) in L1_{0} FeNi. We first analyze the local chemical environment of the Fe atoms in various partially ordered configurations, using the orbital…
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Artikel Jurnal
Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals…
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Artikel Jurnal
First-principles-based description of VO_{2} using DFT+DMFT with bond-centered orbitals
We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO_{2}), including also the less studied M2 and T phases, using an unconventional bond-centered orbital basis. The use of…
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Artikel Jurnal
Influence of germanium substitution on the structural and electronic stability of the competing vanadium dioxide phases
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behavior in germanium (Ge)-doped vanadium dioxide (VO_{2}). Our motivation is to explain the reported increase of the metal-insulator transition temperature under Ge doping and to understand how…
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Artikel Jurnal
Oxygen vacancies in strontium titanate: A DFT+DMFT study
We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of vacancy-site correlations on the electronic properties. Our approach…
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Artikel Jurnal
Training biases in machine learning for the analytic continuation of quantum many-body Green's functions
We address the problem of analytic continuation of imaginary-frequency Green's functions, which is crucial in many-body physics, using machine learning based on a multilevel residual neural network. We specifically address potential biases that can be introduced due to the use of artificially…
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Artikel Jurnal
Effects of strain on the stability of the metallic rutile and insulating M1 phases of vanadium dioxide
We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide (VO_{2}), with particular emphasis on its effect on the relative stability of the metallic rutile and the insulating monoclinic M1 phases. We consider…
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Artikel Jurnal
Oxygen vacancies in vanadium dioxide: A DFT+V study
We present a density-functional-theory (DFT) study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO_{2}). Our motivation is the reported suppression of the metal-insulator transition by oxygen vacancies and the lack of a clear consensus on its…
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Artikel Jurnal
Incorporating static intersite correlation effects in vanadium dioxide through DFT+V
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO_{2}) due to adding an empirical interatomic potential within the density-functional theory+V (DFT+V) framework. We use the DFT+V machinery founded on the extended Hubbard model to apply an empirical…
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Artikel Jurnal
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+U, which corresponds to a static treatment of the local interaction, and DFT combined with dynamical mean field theory…
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Artikel Jurnal
Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO_{2}) using an unconventional set of bond-centered orbitals as the basis of the correlated subspace. VO_{2} is a prototypical material undergoing a metal-insulator…
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Artikel Jurnal
Exploring energy landscapes of charge multipoles using constrained density functional theory
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method allows selective control of specific multipoles, facilitating…
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Artikel Jurnal
Hubbard dimer physics and the magnetostructural transition in the correlated cluster material Nb3Cl8
Abstract We present a combined computational and experimental study of Nb3Cl8, a correlated layered material containing Nb trimers, through the lens of competing intra- and intercluster interactions. Different proposed explanations for its magnetostructural transition, such as charge…