Umesh V. Waghmare
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View article: Incommensurate Moiré Stacking and Landau Quantization Without External Magnetic Field in Turbostratic Graphene
Incommensurate Moiré Stacking and Landau Quantization Without External Magnetic Field in Turbostratic Graphene Open
Turbostratic multilayer graphene, composed of randomly twisted and stacked graphene sheets, offers a naturally disordered yet tunable platform for exploring moiré physics beyond tedious artificial stacking. Using scanning tunneling microsc…
View article: Site-Selective Polar Compensation of Mott Electrons in a Double-Perovskite Heterointerface
Site-Selective Polar Compensation of Mott Electrons in a Double-Perovskite Heterointerface Open
Double-perovskite oxides (DPOs) with two transition metal ions (A_{2}BB'O_{6}) offer a fascinating platform for exploring exotic physics and practical applications. Studying these DPOs as ultrathin epitaxial films on single crystalline sub…
View article: Global perspectives on residual antibiotics: environmental challenges and trends
Global perspectives on residual antibiotics: environmental challenges and trends Open
Extensive and indiscriminate use of different classes of antibiotics in hospitals, animal husbandry, veterinary, and aquaculture practices release substantial amounts of residual antibiotics into the environment, posing a potential hazard …
View article: Sensing Vibrations using Quantum Geometry of Electrons
Sensing Vibrations using Quantum Geometry of Electrons Open
Magnetic field emerging from the geometric curvature of quantum structure of electrons in a crystal bends electronic trajectory causing anomalous linear and nonlinear electrical Hall effects that have been observed in low symmetry crystals…
View article: Phonon-pair-driven Ferroelectricity Causes Costless Domain-walls and Bulk-boundary Duality
Phonon-pair-driven Ferroelectricity Causes Costless Domain-walls and Bulk-boundary Duality Open
Ferroelectric domain walls, recognized as distinct from the bulk in terms of symmetry, structure, and electronic properties, host exotic phenomena including conductive walls, ferroelectric vortices, novel topologies, and negative capacitan…
View article: Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?
Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation? Open
A family of solids including crystalline phase change materials such as GeTe and Sb 2 Te 3 , topological insulators like Bi 2 Se 3, and halide perovskites such as CsPbI 3 possesses an unconventional property portfolio that seems incompatib…
View article: Site-selective polar compensation of Mott electrons in a double perovskite heterointerface
Site-selective polar compensation of Mott electrons in a double perovskite heterointerface Open
Double perovskite oxides (DPOs) with two transition metal ions ($A_2$$BB^\prime$O$_6$) offer a fascinating platform for exploring exotic physics and practical applications. Studying these DPOs as ultrathin epitaxial thin films on single cr…
View article: Accelerating search for the polar phase stability of ferroelectric oxide by machine learning
Accelerating search for the polar phase stability of ferroelectric oxide by machine learning Open
Machine learning emerges to accelerate first-principles calculations in materials discovery and property prediction, but developing high-accuracy prediction models requires training on large datasets of relaxed structures, which can be com…
View article: Entropic Stabilization and Descriptors of Structural Transformation in High Entropy Alloys
Entropic Stabilization and Descriptors of Structural Transformation in High Entropy Alloys Open
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs) Nb$_x$(HfZrT…
View article: Pressure tuning of structure, magnetic frustration, and carrier conduction in the Kitaev spin liquid candidate <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Cu</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>IrO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>
Pressure tuning of structure, magnetic frustration, and carrier conduction in the Kitaev spin liquid candidate Open
The layered honeycomb lattice iridate Cu2IrO3 is the closest realization of the Kitaev quantum spin liquid, primarily due to the enhanced interlayer separation and nearly ideal honeycomb lattice. We report pressure-induced structural evolu…
View article: Potential energy surface prediction of Alumina polymorphs using graph neural network
Potential energy surface prediction of Alumina polymorphs using graph neural network Open
The process of design and discovery of new materials can be significantly expedited and simplified if we can learn effectively from available data. Deep learning (DL) approaches have recently received a lot of interest for their ability to…
View article: Pressure-induced superconductivity in the weak topological insulator BiSe
Pressure-induced superconductivity in the weak topological insulator BiSe Open
Layered BiSe in the trigonal P3¯m1 phase is a weak topological insulator and a candidate topological crystalline insulator. Here using structural, spectroscopic, resistance measurements at high pressure and density functional theory calcu…
View article: Contents list
Contents list Open
Permissions Request permissions Contents list Nanoscale, 2023, 15, 8033 DOI: 10.1039/D3NR90083E This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publication…
View article: Co‐Substituted BiFeO<sub>3</sub>: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles
Co‐Substituted BiFeO<sub>3</sub>: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles Open
Bismuth ferrite, BiFeO 3 , is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarization enhances the separation of photogenerated carriers. With the motivati…
View article: CCDC 2142505: Experimental Crystal Structure Determination
CCDC 2142505: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2142506: Experimental Crystal Structure Determination
CCDC 2142506: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Glassy thermal conductivity in Cs3Bi2I6Cl3 single crystal
Glassy thermal conductivity in Cs3Bi2I6Cl3 single crystal Open
As the periodic atomic arrangement of a crystal is made to a disorder or glassy-amorphous system by destroying the long-range order, lattice thermal conductivity, κ L , decreases, and its fundamental characteristics changes. The realizatio…
View article: CSD 2150864: Experimental Crystal Structure Determination
CSD 2150864: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Berry curvature dipole senses topological transition in a moiré superlattice
Berry curvature dipole senses topological transition in a moiré superlattice Open
View article: Pressure tuning of structure, magnetic frustration and carrier conduction in Kitaev spin liquid candidate Cu$_2$IrO$_3$: X-ray, Raman, magnetic susceptibility, resistivity and first-principles analysis
Pressure tuning of structure, magnetic frustration and carrier conduction in Kitaev spin liquid candidate Cu$_2$IrO$_3$: X-ray, Raman, magnetic susceptibility, resistivity and first-principles analysis Open
The layered honeycomb lattice iridate Cu$_2$IrO$_3$ is the closest realization of the Kitaev quantum spin liquid, primarily due to the enhanced interlayer separation and nearly ideal honeycomb lattice. We report pressure-induced structural…
View article: Berry curvature dipole senses topological transition in a moir\'e superlattice
Berry curvature dipole senses topological transition in a moir\'e superlattice Open
Topological aspects of electron wavefunction play a crucial role in determining the physical properties of materials. Berry curvature and Chern number are used to define the topological structure of electronic bands. While Berry curvature …
View article: Co-substituted BiFeO3: electronic, ferroelectric, and thermodynamic properties from first principles
Co-substituted BiFeO3: electronic, ferroelectric, and thermodynamic properties from first principles Open
Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the separation of photogenerated carriers. With the motivation…
View article: Dataset for Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles
Dataset for Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles Open
Data files related to the publication Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles. The paper is yet to be submitted. The dataset includes, (i) VAS…
View article: Dataset for Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles
Dataset for Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles Open
Data files related to the publication Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles. The paper is yet to be submitted. The dataset includes, (i) VAS…
View article: CO2 Utilization Through its Reduction to Methanol: Design of Catalysts Using Quantum Mechanics and Machine Learning
CO2 Utilization Through its Reduction to Methanol: Design of Catalysts Using Quantum Mechanics and Machine Learning Open
View article: Experimental data for Berry curvature dipole senses topological transition in a moiré superlattice
Experimental data for Berry curvature dipole senses topological transition in a moiré superlattice Open
This experimental dataset was used in our study of "Berry curvature dipole senses topological transition in a moiré superlattice".
View article: Experimental data for Berry curvature dipole senses topological transition in a moiré superlattice
Experimental data for Berry curvature dipole senses topological transition in a moiré superlattice Open
This experimental dataset was used in our study of "Berry curvature dipole senses topological transition in a moiré superlattice".
View article: Pressure-induced <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>1</mml:mn><mml:mi>T</mml:mi></mml:mrow></mml:math> to <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>3</mml:mn><mml:mi>R</mml:mi></mml:mrow></mml:math> structural phase transition in metallic <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>VSe</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>: X-ray diffraction and first-principles theory
Pressure-induced to structural phase transition in metallic : X-ray diffraction and first-principles theory Open
We study pressure-induced structural evolution of vanadium diselenide (), a polymorphic member of the transition metal dichalcogenide (TMD) family, using synchrotron-based powder x-ray diffraction (XRD) and first-principles density functio…
View article: Magneto-Optical Stark Effect in Fe-Doped CdS Nanocrystals
Magneto-Optical Stark Effect in Fe-Doped CdS Nanocrystals Open
Fe2+ doping in II-VI semiconductors, due to the absence of energetically accessible multiple spin state configurations, has not given rise to interesting spintronic applications. In this work, we demonstrate for the first time t…
View article: Operando Analyses of Highly Enhanced Water Splitting by Electronically Modulated Non-noble Metal Carbides
Operando Analyses of Highly Enhanced Water Splitting by Electronically Modulated Non-noble Metal Carbides Open
Designing non-noble metal based electrocatalysts for efficient overall water splitting (OWS) solves a critical bottleneck of sustainable water electrolyzer technology. Here, we elucidate real-time mechanistic insights into the promotional …