Zobrazeno 1 - 10
of 901
pro vyhledávání: '"Ederer P"'
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,
Externí odkaz:
http://arxiv.org/abs/2411.03937
Economics Job Market Rumors (EJMR) is an online forum and clearinghouse for information on the academic job market for economists. It also includes content that is abusive, defamatory, racist, misogynistic, or otherwise "toxic." Almost all of this co
Externí odkaz:
http://arxiv.org/abs/2409.15948
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO$_2$) of adding an empirical inter-atomic potential within the density-functional theory$+V$ (DFT$+V$) framework. We use the DFT$+V$ machinery founded on the ex
Externí odkaz:
http://arxiv.org/abs/2406.08947
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 prototypi
Externí odkaz:
http://arxiv.org/abs/2402.12798
We use a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) to investigate the potential emergence of a charge-disproportionated insulating phase in SrCrO$_{3}$, whereby the Cr cations disproportionate according to
Externí odkaz:
http://arxiv.org/abs/2312.12033
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5d^1$ double perovskite Ba$_2$MgReO$_6$. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we establish the
Externí odkaz:
http://arxiv.org/abs/2312.09839
Autor:
Soh, Jian-Rui, Merkel, Maximilian E., Pourovskii, Leonid, Živković, Ivica, Malanyuk, Oleg, Pásztorová, Jana, Francoual, Sonia, Hirai, Daigorou, Urru, Andrea, Tolj, Davor, Fiore-Mosca, Dario, Yazyev, Oleg, Spaldin, Nicola A., Ederer, Claude, Rønnow, Henrik M.
Clarifying the underlying mechanisms that govern ordering transitions in condensed matter systems is crucial for comprehending emergent properties and phenomena. While transitions are often classified as electronically driven or lattice-driven, we pr
Externí odkaz:
http://arxiv.org/abs/2312.01767
Publikováno v:
Ercim News Special Theme: Climate-Resilient Society 2023
Agricultural production is highly dependent on naturally occurring environmental conditions like change of seasons and the weather. Especially in fruit and wine growing, late frosts occurring shortly after the crops have sprouted have the potential t
Externí odkaz:
http://arxiv.org/abs/2310.18019
Autor:
Merkel, Maximilian E., Ederer, Claude
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 driv
Externí odkaz:
http://arxiv.org/abs/2310.16541
Autor:
Oberaigner, Michael, Ederer, Manuel, Chaluvadi, Sandeep Kumar, Orgiani, Pasquale, Ciancio, Regina, Löffler, Stefan, Kothleitner, Gerald, Knez, Daniel
Knowledge of atomic-level details of structure, chemistry, and electronic states is paramount for a comprehensive understanding of emergent properties at oxide interfaces. We utilise a novel methodology based on atomic-scale electron energy loss spec
Externí odkaz:
http://arxiv.org/abs/2310.03863