A5026578216- Advanced Condensed Matter Physics
- Magnetic and transport properties of perovskites and related materials
- Crystallization and Solubility Studies
- Physics of Superconductivity and Magnetism
- X-ray Diffraction in Crystallography
- Multiferroics and related materials
- Magnetism in coordination complexes
- Luminescence Properties of Advanced Materials
- Fullerene Chemistry and Applications
- Perovskite Materials and Applications
- Nanocluster Synthesis and Applications
- Topological Materials and Phenomena
- Catalytic Processes in Materials Science
- Electronic and Structural Properties of Oxides
- Semiconductor materials and devices
- Ferroelectric and Piezoelectric Materials
- Machine Learning in Materials Science
- Metal-Organic Frameworks: Synthesis and Applications
- CO2 Reduction Techniques and Catalysts
- Solid-state spectroscopy and crystallography
- Lanthanide and Transition Metal Complexes
- Covalent Organic Framework Applications
- Ionic liquids properties and applications
- 2D Materials and Applications
- Advanced Chemical Physics Studies
Centre National de la Recherche Scientifique
2016-2024
Université de Pau et des Pays de l'Adour
2023-2024
Institut des Sciences Analytiques et de Physico-Chimie pour l'Environnement et les Matériaux
2021-2024
University of Liège
2019-2024
Institut des Sciences Chimiques de Rennes
2016-2023
Université de Rennes
2016-2023
Institut des Matériaux Jean Rouxel
2021-2022
Nantes Université
2021-2022
École Nationale Supérieure de Chimie de Rennes
2019
We report on a reoptimization of the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential dedicated to prediction band gaps three-dimensional (3D) and layered hybrid organic-inorganic perovskites (HOPs) within pseudopotential-based density functional theory methods. These materials hold promise for future photovoltaic optoelectronic applications. begin by determining set parameters 3D HOPs optimized over large range materials. Then we consider case HOPs. design an empirical relationship that...
Kitaev magnets are materials with bond-dependent Ising interactions between localized spins on a honeycomb lattice. Such could lead to quantum spin-liquid (QSL) ground state at zero temperature. Recent theoretical studies suggest two potential signatures of QSL finite temperatures, namely scaling behavior thermodynamic quantities in the presence quenched disorder, and two-step release magnetic entropy. Here, we present both Ag$_{3}$LiIr$_{2}$O$_{6}$ which is synthesized from...
Anyonic excitations emerging from a Kitaev spin liquid can form basis for quantum computers. Searching such motivated intense research on the honeycomb iridate materials. However, access to ground state has been hindered by magnetic ordering. Cu2IrO3 is new without thermodynamic signatures of long-range order. Here, we use muon relaxation uncover Cu2IrO3. We find two-component depolarization with slow and fast rates corresponding distinct regions dynamic static magnetism, respectively. X-ray...
Great effort has been devoted to developing single-phase magnetoelectric multiferroics, but room-temperature coexistence of large electric polarization and magnetic ordering still remains elusive. Our recent finding shows that such polar magnets can be synthesized in small-tolerance-factor perovskites AFeO3 with unusually small cations at the A-sites, which are regarded as having a LiNbO3-type structure (space group R3c). Herein, we experimentally reinforce this by preparing novel magnet,...
Abstract An initial investigation on the employment of targeted structural alterations, achieved through post‐synthesis modification method, for modulation thermometric properties metal–organic frameworks (MOFs) is reported. The MOF Eu 0.05 Tb 0.95 ‐NBDC (NBDC = 2‐amino‐1,4‐benzenedicarboxylate) chosen as pristine material, and its terminal N , ‐dimethylformamide (DMF) molecules are exchanged by various chelating ligands a single‐crystal‐to‐single‐crystal coordinating solvent exchange...
We study from first-principles calculations the ferroelectric structural phase transition of ${\mathrm{Pb}}_{5}{\mathrm{Ge}}_{3}{\mathrm{O}}_{11}$ crystal. The phonons and Born effective charges paraelectric allow us to identify a polar instability that is unstable in both transverse-optic longitudinal-optic versions, giving rise an entire branch along propagation vector parallel mode polarization (the hexagonal axe). This hint hyperferroelectricity stable head-to-head tail-to-tail domain,...
In this report, we investigate a new family of cationic iridium(III) complexes featuring the cyclometalating ligand 2-phenylbenzimidazole and ancillary 4,4'-dimethyl-2,2'-bipyridine. Our benchmark complex IrL12 (L1 = 2-phenylbenzimidazole) displays emission properties similar to those archetypical 2,2'-dipyridylbis(2',4'-phenylpyridine)iridium(III) in deaerated CH3CN (Φ 0.20, λem 584 nm Φ 0.14, 585 nm, respectively) but exhibits higher photoluminescence quantum yield CH2Cl2 0.32, 566 595...
The synthesis and properties of a novel hetero-tetranuclear compound [Cr2(bpy)4(μ-O)4Nb2(C2O4)4]·3H2O (1; bpy = 2,2′-bipyridine), investigated by single-crystal X-ray diffraction, magnetization measurements, IR, UV/visible spectroscopy, electron paramagnetic resonance (EPR; X- Q-bands high-field), density functional theory (DFT) calculations, are reported. Crystal structure 1 (orthorhombic Pcab space group) consists square-shaped macrocyclic {Cr2(μ-O)4Nb2} core in which CrIII NbV ions...
The present article is a thorough quantum mechanics investigation based on the DFT method targeting opto-electronic properties of m-ZrO2 material issuing from presence defects. Herein, we conclude that luminescence observed around 477 nm (∼2.60 eV) corresponds to charge transfer between TiZr and oxygen atoms (i.e., Ti3+ + O– → Ti4+ O2–), not vacancies or d-d transitions at sites. Namely, basis constrained calculations, an emission 2.61 eV (475 nm) was calculated matches perfectly with...
Fulminic and cyanic acids played a decisive role in the conception of isomerism 200 years ago. Cyanic (HOCN), isocyanic (HNCO), fulminic (HCNO) have been detected several interstellar sources, but isofulminic acid (HONC) is little known. Here we examine interrelationships between four formylnitrene, HC(O)N, at CASPT2 three DFT levels. Formylnitrene has triplet ground state, T0, closed shell singlet (CSS), S0, an open-shell (OSS), S1, lying ∼7 27 kcal/mol above respectively. The CSS weakly...
Scalable infinite silver acetylide cluster as a CO 2 reduction catalyst with high selectivity for at industry-relevant rates.
The vibrational, electronic, structural and magnetic properties of dinuclear compounds with a Cr–O–Ta bridge were validated DFT calculations.
CuO, known to be multiferroic (MF) from ${T}_{L}\phantom{\rule{4pt}{0ex}}=\phantom{\rule{4pt}{0ex}}213\phantom{\rule{4pt}{0ex}}\mathrm{K}$ ${T}_{N}\phantom{\rule{4pt}{0ex}}=\phantom{\rule{4pt}{0ex}}230\phantom{\rule{4pt}{0ex}}\mathrm{K}$ at ambient pressure, has been the subject of debates about its ability exhibit multiferroicity room temperature (RT) under high hydrostatic pressure. Here we address this question based on theoretical and experimental investigations. The influence pressure...
The search for and understanding of low-dimensional magnetic materials is essential both fundamental technological purposes. Here we propose a combined experimental theoretical investigation such system, namely the monoclinic phase ${\mathrm{SeCuO}}_{3}$. This spin-$\frac{1}{2}$ antiferromagnet appears to be based on two decoupled subsystems which respond differently applied field in antiferromagnetic phase. From our results are able zero-field structure as well more exotic finite structure,...
We explore from first-principles calculations the ferroelectric material ${\mathrm{Pb}}_{5}{\mathrm{Ge}}_{3}{\mathrm{O}}_{11}$ as a model for controlling spin-orbit interaction (SOC) in crystalline solids. The SOC has surprisingly strong effect on structural energy landscape by deepening double well. observe that this comes specific Pb Wyckoff site lies verge of natural cavity channel crystal. also find unique state is formed empty $6p$ states another at edge channel. This exhibits sizable...
This article reports for the first time an in-depth ab initio computational study on intrinsic point defects in Sr4Al14O25 that serves as host lattice numerous phosphors. Defect Formation Enthalpies (DFEs) and defect concentrations were computed considering supercell approach different oxygen atmospheres. The charge transition levels have been determined several their thermodynamically stable state impact electronic structure of ideal unfaulted material is discussed. Our simulations...
The magnetic structures of ${\mathrm{Er}}_{2}{\mathrm{Fe}}_{2}{\mathrm{Si}}_{2}\mathrm{C}$ and ${\mathrm{Tm}}_{2}{\mathrm{Fe}}_{2}{\mathrm{Si}}_{2}\mathrm{C}$ (monoclinic ${\mathrm{Dy}}_{2}{\mathrm{Fe}}_{2}{\mathrm{Si}}_{2}\mathrm{C}$-type structure, $C2/m$ space group) have been studied by neutron powder diffraction, complemented magnetization, specific heat measurements, $^{166}\mathrm{Er}$ M\"ossbauer spectroscopy, over the temperature range 0.5 to 300 K. Their are compared with those...
In this study, we theoretically investigate the structural, electronic and magnetic properties of Cu2OX2 (X = Cl, Br, I) compounds. Previous studies reported potential spin-driven ferroelectricity in Cu2OCl2, originating from a non-collinear phase existing below TN∼70 K. However, nature low-temperature is still under debate. Here, focus on calculation J exchange couplings enhance knowledge field by (i) characterizing order for Cu2OCl2 (ii) evaluating impact chemical pressure interactions,...
Here, we report a theoretical investigation devoted to the ab initio determination of redox potentials E(Dn+/Dn+1) dopant D in given host lattice. The knowledge these is capital importance anticipate its attainable oxidation states (vs. synthesis conditions). Hereafter, lattice has been selected be well-known rutile TiO2 compound because interest for many applications, simplicity crystal structure, and large number already collected data. Dopants are 3d transition metals (i.e., V, Mn, Fe,...