A5022762552- Magnetic and transport properties of perovskites and related materials
- Advanced Condensed Matter Physics
- Electronic and Structural Properties of Oxides
- Copper-based nanomaterials and applications
- Advancements in Battery Materials
- Transition Metal Oxide Nanomaterials
- Multiferroics and related materials
- Shape Memory Alloy Transformations
- Iron oxide chemistry and applications
- Advanced Battery Materials and Technologies
- Magnetic Properties and Synthesis of Ferrites
- Molecular Junctions and Nanostructures
- Physics of Superconductivity and Magnetism
- Heat Transfer Mechanisms
- Quantum and electron transport phenomena
- Chalcogenide Semiconductor Thin Films
- Magnetism in coordination complexes
- Perovskite Materials and Applications
- Inorganic Fluorides and Related Compounds
- Crystal Structures and Properties
- Phytochemicals and Medicinal Plants
- Iron-based superconductors research
- Heusler alloys: electronic and magnetic properties
- Quantum Dots Synthesis And Properties
- Agricultural Economics and Practices
Argonne National Laboratory
2022-2025
University of Illinois Chicago
2020-2025
GITAM University
2024
Central University of South Bihar
2022-2023
University of Zululand
2023
Office for Students
2023
Commissariat à l'Énergie Atomique et aux Énergies Alternatives
2018-2022
Sam Higginbottom Institute of Agriculture
2019-2022
CEA LITEN
2018-2022
Indian Institute of Technology Bombay
2012-2020
First-principles density functional theory (DFT) and a many-body Green's function method have been employed to elucidate the electronic, magnetic, photonic properties of spinel compound, Co3O4. Co3O4 is an antiferromagnetic semiconductor composed cobalt ions in Co(2+) Co(3+) oxidation states. believed be strongly correlated material, where on-site Coulomb interaction (U) on Co d orbitals presumably important, although this view has recently contested. The suggested optical band gap for...
The mixed valence cobalt oxide, Co3O4, is a potential candidate as photovoltaic (PV) material, which also exhibits intriguing chemical and catalytic properties. Here, we present comparative study of the electronic, magnetic, bonding properties Co3O4 (i.e., Co2+/3+) with related single CoO Co2+) Co2O3 Co3+) oxides using density functional theory (DFT). We have employed range theoretical methods, including pure DFT, DFT+U, range-separated exchange-correlation (HSE06). compare electronic...
The electrical dc transport properties of hexagonal magnetic equiatomic alloys nominal composition ${\mathrm{Mn}}_{1\ensuremath{-}x}{\mathrm{Fe}}_{x}\mathrm{NiGe}$ $(x=0.2\phantom{\rule{4pt}{0ex}}\text{and}\phantom{\rule{4pt}{0ex}}0.25)$ have been investigated experimentally as well theoretically using first-principles electronic structure calculations. Thermal hysteresis in the magnetization data indicates that undergo a first-order martensitic transition. Both show unusual nonmetallic...
While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of correlations with has been elusive. Lanthanum nickelate vacancies, LaNiO$_{3-x}$, exhibits metal-to-insulator transition vacancy level $x$ increases from stoichiometric LaNiO$_3$. In particular, LaNiO$_{2.5}$ a paramagnetic insulating phase, also stabilizing an antiferromagnetic state below $T_N\simeq152$K. Here, we study structure and...
Complexes containing rare-earth ions attract great attention for their technological applications ranging from spintronic devices to quantum information science. While charged coordination complexes are ubiquitous in solution, they challenging form on materials surfaces that would allow investigations potential solid-state applications. Here we report formation and atomically precise manipulation of a gold surface. Although composed multiple units held together by electrostatic interactions,...
A locally rotationally symmetric Bianchi-I model filled with strange quark matter is explored in f(R,T)=R+2f(T) gravity, where R the Ricci scalar, T trace of energy-momentum tensor and λ an arbitrary constant. Exact solutions are obtained by assuming that expansion scalar proportional to shear scalar. The found be physically viable for λ<−14. Strange at early times mimics ultra-relativistic radiation whereas late it behaves as dust, quintessence, or even cosmological constant some specified...
The chain-like system Ba_{3}Cu_{3}Sc_4O_{12} has potentially interesting magnetic properties due to the presence of Cu^{2+} and a structure-suggested low-dimensionality. We present magnetization M versus field H temperature T, T- H-dependent heat-capacity C_{p}, ^{45}Sc nuclear resonance (NMR), muon spin rotation ({\mu}SR), neutron diffraction measurements electronic structure calculations for Ba_{3}Cu_{3}Sc_{4}O_{12}. onset long-range antiferromagnetic order at T_{N} ~16 K is consistently...
In the current paper, we present a non-aqueous sol-gel synthesis of olivine type LiCo1-xFexPO4 compounds (x = 0.00, 0.25, 0.50, 0.75, 1.00). The magnetic properties olivines are measured experimentally and calculated using first-principles theory. Specifically, electronic studied in detail with standard density functional theory (DFT), as well by including spin-orbit coupling (SOC), which couples spin to crystal structure. We find that Co(2+) ions exhibit strong orbital moment pure LiCoPO4...
In the current work, pristine α-Fe2O3 metal oxide was doped with Mg in an attempt to modulate its electronic properties. To this end, we employed experimental high throughput strategy, including scanning XRD and optical spectroscopy, which were complimented by atomistic density functional theory (DFT) calculations. The combined study reveals that at Mg/Fe atomic ratios up ∼1/3, bandgaps of hematite-Mg composite materials are similar pure material. observed rationalized band structure states...
Hybrid organic-inorganic lead halide perovskites are projected as new generation photovoltaic and optoelectronic materials with improved efficiencies. However, their electronic structure so far remains poorly understood, particularly in the orientationally disordered cubic phase. We performed investigations using angle-resolved photoemission spectroscopy on two prototypical samples (MAPbBr3 MAPbCl3) phase, results compared calculations within theoretical models where MA+ is (1) (MA+ ion...
Abstract Rare‐earth complexes are vital for separation chemistry and useful in many advanced applications including emission energy upconversion. Here, 2D rare‐earth clusters having net charges formed on a metal surface, enabling investigations of their structural electronic properties one‐cluster‐at‐a‐time basis using scanning tunneling microscopy. While these ionic highly mobile the surface at ≈100 K, mobility is greatly reduced 5 K reveals stable self‐limiting clusters. In each cluster,...
Electron doping induces metal-to-insulator transition (MIT) in ${\mathrm{SmNiO}}_{3}$ as realized by experiments. While earlier density functional theory (DFT) studies with static correlations fell short of explaining the recent MIT observations at lower hydrogen concentrations, we present a comprehensive computational investigation employing an advanced approach. We combine DFT dynamical mean field $(\mathrm{DFT}+\mathrm{DMFT})$ to efficiently analyze insulating behavior hydrogen-doped...
We present detailed theoretical calculations and careful experiments to elucidate the magnetic properties of Gd2In. Our suggest that Gd2In is a rather unique system where both localized 4f electrons as well itinerant 5d all originating from Gd are responsible for its novel with hardly any role In s, p electrons. A analysis magnetization magnetoresistance data function field revealed behavior may be divided into three distinct regions. argue aid first principles electronic structure these...
With a view to identify novel and biocompatible neuroprotectants, we designed nucleoside 5'-thiophosphate analogues, 6-11. We identified 2-SMe-ADP(α-S), 7A, as most promising neuroprotectant. 7A reduced ROS production in PC12 cells under oxidizing conditions, IC50 of 0.08 vs 21 μM for ADP. Furthermore, rescued primary neurons subjected oxidation, EC50 0.04 19 is potent P2Y1-R agonist, 0.0026 μM. Activity involved P2Y1/12-R indicated by blocking P2Y12-R or P2Y1-R. Compound inhibited Fenton...
La doped ${\mathrm{SrFeO}}_{3}$, ${\mathrm{La}}_{1/3}{\mathrm{Sr}}_{2/3}{\mathrm{FeO}}_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below critical temperature near 200 K. Unconventionally slow dynamics measured in this material [Nat. Commun. 9, 1799 (2018)] shows that its excited can exhibit novel electronic structures nontrivial energy profiles. Here, we reveal possible metastable...
Half-metallic antiferromagnets (HMAFMs) have been proposed theoretically long ago but not realized experimentally yet. Recently, a double perovskite compound, ${\text{LaSrVMoO}}_{6}$, has claimed to be an almost real HMAFM system. Here, we report detailed experimental and theoretical studies on this compound. Our results reveal that the compound is neither half-metal nor ordered antiferromagnet. Most importantly, unusual chemical fluctuation observed locally, which finally accounts for all...
Abstract The most intriguing feature of metal–metal bonds in inorganic compounds is an apparent lack correlation between the bond order and length. In this study, we combine a variety literature data obtained by quantum chemistry our results based on empirical valence model (BVM), to confirm for first time existence normal exponential effective (EBO) length bonds. difference EBO formal attributed steric conflict (TM) n cluster (TM=transition metal) its environment. This conflict, affected...