A5037411586- Advanced Condensed Matter Physics
- Magnetic and transport properties of perovskites and related materials
- Physics of Superconductivity and Magnetism
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Electronic and Structural Properties of Oxides
- Quantum many-body systems
- Multiferroics and related materials
- Magnetism in coordination complexes
- Theoretical and Computational Physics
- Cold Atom Physics and Bose-Einstein Condensates
- Lanthanide and Transition Metal Complexes
- Opinion Dynamics and Social Influence
- Solid-state spectroscopy and crystallography
- Luminescence Properties of Advanced Materials
- Service-Oriented Architecture and Web Services
- Advancements in Semiconductor Devices and Circuit Design
- Distributed systems and fault tolerance
- Advanced Memory and Neural Computing
- Iron-based superconductors research
- Boron and Carbon Nanomaterials Research
- Metal-Catalyzed Oxygenation Mechanisms
- Machine Learning in Materials Science
- Software Engineering and Design Patterns
- Advanced NMR Techniques and Applications
Université Toulouse III - Paul Sabatier
2016-2024
Centre National de la Recherche Scientifique
2011-2024
Laboratoire de Chimie et Physique Quantiques
2016-2024
Université de Toulouse
2016-2021
CEA DAM Île-de-France
2014-2019
Commissariat à l'Énergie Atomique et aux Énergies Alternatives
2014-2019
Laboratoire de physique des Solides
2016
Université Paris-Sud
2016
Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes
2016
Universidad de Bogotá Jorge Tadeo Lozano
2016
We discuss the notions of spin-orbital polarization and ordering in paramagnetic materials, address their consequences transition metal oxides. Extending combined density functional dynamical mean field theory scheme to case materials with large spin-orbit interactions, we investigate electronic excitations phases Sr2IrO4 Sr2RhO4. show that interplay structural distortions Coulomb interactions suppresses fluctuations. As a result, room temperature phase is spin-orbitally ordered Mott...
The interplay of spin-orbit coupling and Coulomb correlations has become a hot topic in condensed matter theory is especially important 4d 5d transition metal oxides, like iridates or rhodates. Here, we review recent advances dynamical mean-field (DMFT)-based electronic structure calculations for treating such compounds, introducing all necessary implementation details. We also discuss the evaluation Hubbard interactions materials. As an example, perform DMFT on insulating strontium iridate...
Motivated by recent spin- and angular-resolved photoemission (SARPES) measurements of the two-dimensional electronic states confined near (001) surface oxygen-deficient ${\mathrm{SrTiO}}_{3}$, we explore their spin structure means ab initio density functional theory (DFT) calculations slabs. Relativistic nonmagnetic DFT display Rashba-like winding with a splitting few meV when magnetism on Ti ions is included, bands become spin-split an energy difference $\ensuremath{\sim}100\text{ }\text{...
A series of mononuclear [M(hfa)2(pic)2] (Hhfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedione; pic 4-methylpyridine; M FeII, CoII, NiII, ZnII) compounds were obtained and characterized. The structures the complexes have been resolved by single-crystal X-ray diffraction, indicating that, apart from zinc derivative, are in a trans configuration. Moreover, dramatic lenghthening Fe-N distances was observed, whereas nickel(II) complex is almost perfectly octahedral. magnetic anisotropy these thoroughly...
It is known from self-energy calculations in the electron gas and sp materials based on GW approximation that a typical quasiparticle renormalization factor (Z factor) approximately 0.7-0.8. Band narrowing at rs = 4 due to correlation effects, however, only 10%, significantly smaller than Z would suggest. The band determined by frequency-dependent self-energy, giving factor, momentum-dependent or nonlocal self-energy. results for point strong cancellation between effects of frequency- often...
A family of four-coordinate FeII complexes formed with N,N'-chelating amido-pyridine ligands was synthesized, and their magnetic properties were investigated. These distorted tetrahedral exhibit significant anisotropy zero-field splitting parameter D ranging between -17 -12 cm-1. Ab initio calculations enabled identification the structural factors that control nature rationalization variation in these complexes. It is shown a reduced N-Fe-N angle involving chelating nitrogen atoms at origin...
The spin-orbit Mott insulator Sr2IrO4 has attracted a lot of interest in recent years from theory and experiment due to its close connection isostructural high-temperature copper oxide superconductors. Despite not being superconductive, spectral features closely resemble those the cuprates, including Fermi surface pseudogap properties. In this article, we review extend work theoretical description function pure electron-doped based on cluster extension dynamical mean-field ('oriented-cluster...
We address the role of nonlocal Coulomb correlations and short-range magnetic fluctuations in high-temperature phase ${\mathrm{Sr}}_{2}{\mathrm{IrO}}_{4}$ within state-of-the-art spectroscopic first-principles theoretical methods. Introducing an ``oriented-cluster dynamical mean-field scheme'', we compute momentum-resolved spectral functions, which find to be excellent agreement with angle-resolved photoemission spectra. show that while antiferromagnetic are crucial accounting for electronic...
Sr2IrO4 is characterized by a large spin-orbit coupling, which gives rise to bands with strongly entangled spin and orbital characters, called J=1/2 J=3/2. We use light-polarization dependent ARPES study directly the character of these fully map out their dispersion. observe in very good agreement our cluster dynamical mean-field theory calculations. show that band, closest Fermi level Ef, dominated dxz along kx dyz ky. This actually an isotropic on average, but this dependence k-space was...
$5d$ iridium oxides are of huge interest due to the potential for new quantum states driven by strong spin-orbit coupling. The strontium iridate Sr$_2$IrO$_4$ is particularly in spotlight because so-called $j_\text{eff}=1/2$ state consisting a superposition three local $t_{2g}$ orbitals with -- its most simple version nearly equal population, which stabilizes an unconventional Mott insulating state. Here, we report anisotropic and aspherical magnetization density distribution measured...
This paper is a theoretical “proof of concept” on how the on-site first-order spin–orbit coupling (SOC) can generate giant Dzyaloshinskii–Moriya interactions in binuclear transition metal complexes. effective interaction plays key role strongly correlated materials, skyrmions, multiferroics, and molecular magnets promising use quantum information science computing. Despite this, its determination from both theory experiment still infancy existing systems usually exhibit very tiny magnitudes....
The electronic structure of strongly correlated systems is usually calculated by using an effective model Hamiltonian with a small number states and on-site interaction. mode, however, neglects the frequency dependence interaction, which emerges as result dynamical screening processes not included in model. self-energy this kind within mean-field theory (DMFT) assumed to contain components only. To study validity calculations for simulation realistic materials, we make detailed comparison...
We study the random transverse field Ising model on a finite Cayley tree. This enables us to probe key questions arising in other important disordered quantum systems, particular Anderson transition and problem of dirty bosons tree, or emergence non-ergodic properties such systems. numerically investigate this building cavity mean-field method complemented by state-of-the art finite-size scaling analysis. Our numerics agree very well with analytical results based an analogy traveling wave...
In the quest for exotic phases of matter due to interplay various interactions, iridates hosting a spin-orbit entangled ${j}_{\mathrm{eff}}=1/2$ ground state have been in spotlight recent years. Also view parallels with low-energy physics high-temperature superconducting cuprates, validity single- or few-band picture terms ${j}_{\mathrm{eff}}$ states is key. However, particular, its structurally simple member ${\mathrm{Ba}}_{2}{\mathrm{IrO}}_{4}$, such systematic construction and subsequent...
In quantum chemistry, single-reference Coupled Cluster theory, and its refinements introduced by Bartlett, has become a "gold-standard" predictive method for taking into account electronic correlations in molecules. this article, we introduce new formalism based on expansion of the wave function that is suited to describe model periodic systems apply methodology case hole-doped antiferromagnetic two-dimensional (2D)-square spin-lattices as proof concept. More precisely, focus our study 1/5...
A C/sup 4/I (command, control, computers, communication and intelligence) support system spans a large variety of requirements usually serves many users with diverse needs. Also, in order to properly display information the decision-makers timely way, it must integrate data from other systems, not necessarily built same technology. The Operations Theater Surveillance System (SATO), presented this paper, was designed 1998 for Mercury project, which is developing Brazilian Navy's new 2/S...