Priya Mahadevan
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View article: Investigating Dependable Wireless Mesh Networks for Coastal Monitoring and Maritime Operations
Investigating Dependable Wireless Mesh Networks for Coastal Monitoring and Maritime Operations Open
Real-time data exchange, coordination, and awareness require reliable communication systems, while the coastal ecosystems require protection. Having self-healing properties makes cost-efficient Wireless Mesh Networks (WMNs) expandable solu…
View article: Spin orientation -- a subtle interplay between strain and multipole Coulomb interactions
Spin orientation -- a subtle interplay between strain and multipole Coulomb interactions Open
We address the technologically important issue of the spin orientation on a correlated magnetic surface and how to manipulate it. We consider a prototypical strongly correlated system, NiO, and show that a single particle approach with ani…
View article: Direction‐Dependent Conduction Polarity in Altermagnetic CrSb
Direction‐Dependent Conduction Polarity in Altermagnetic CrSb Open
CrSb has recently gained immense attention as an altermagnetic candidate. This work reports on the experimental observation of direction‐dependent conduction polarity (DDCP) in altermagnetic CrSb through Hall and Seebeck thermopower measur…
View article: Direction-Dependent Conduction Polarity in Altermagnetic CrSb
Direction-Dependent Conduction Polarity in Altermagnetic CrSb Open
CrSb has recently gained immense attention as an altermagnetic candidate. This work reports on the experimental observation of direction-dependent conduction polarity (DDCP) in altermagnetic CrSb through Hall and Seebeck thermopower measur…
View article: Anomalous Lattice Effect Originated Metal-Insulator Transition in FeSe$_x$
Anomalous Lattice Effect Originated Metal-Insulator Transition in FeSe$_x$ Open
We present a comprehensive investigation of the structural, electrical transport, and magnetic properties of FeSe$_{\it{x}}$ ($\it{x}$ = 1.14, 1.18, 1.23, 1.28, and 1.32) to unravel the mechanism of the metal-insulator transition observed …
View article: Origin of multiple Lifshitz transitions in the Weyl semi-metal RhSi
Origin of multiple Lifshitz transitions in the Weyl semi-metal RhSi Open
It is known from density functional theory (DFT) calculations that RhSi has a multifold degenerate Dirac point at the Fermi energy, with the dominant states in the low-energy region displaying mostly Rh $d$ character. Using DFT+U, we calcu…
View article: The role of stacking on the electronic structure of MoSe2 at small twist angles
The role of stacking on the electronic structure of MoSe2 at small twist angles Open
We consider two high symmetry stackings AA and AB and examine the changes induced in the electronic structure by considering small angles of rotation of 3.48degrees from both these stackings. In both cases we largely recover the low energy…
View article: The role of stacking on the electronic structure of MoSe<sub>2</sub> at small twist angles
The role of stacking on the electronic structure of MoSe<sub>2</sub> at small twist angles Open
We consider two high symmetry stackings AA and AB and examine the changes induced in the electronic structure by considering small angles of rotation of 3.48° from both these stackings. In both cases we largely recover the low energy elect…
View article: Detection of nontrivial topology driven by charge density wave in a semi-Dirac metal
Detection of nontrivial topology driven by charge density wave in a semi-Dirac metal Open
The presence of electron correlations in a system with topological order can lead to exotic ground states. Considering single crystals of LaAgSb2 which has a square net crystal structure, one finds multiple charge density wave transitions …
View article: Hole doping in a negative charge transfer insulator
Hole doping in a negative charge transfer insulator Open
View article: Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs Open
Although boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of …
View article: Hole doping in a negative charge transfer insulator
Hole doping in a negative charge transfer insulator Open
$RE$NiO$_3$ is a negative charge transfer energy system and exhibits a temperature-driven metal-insulator transition (MIT), which is also accompanied by a bond disproportionation (BD) transition. In order to explore how hole doping affects…
View article: Microscopic Origin Of Room Temperature Ferromagnetism in a Double Perovskite Sr$_2$FeReO$_6$: a first principle and model Hamiltonian study
Microscopic Origin Of Room Temperature Ferromagnetism in a Double Perovskite Sr$_2$FeReO$_6$: a first principle and model Hamiltonian study Open
The puzzling observation of room temperature ferromagnetism in double perovskites (A$_2$BB$'$O$_6$), despite having the magnetic lattice of B-ions diluted by non-magnetic B$'$-ions, have been examined for Sr$_2$FeReO$_6$. {\it Ab-initio} s…
View article: High Responsivity Gate Tunable UV-Visible Broadband Phototransistor Based on Graphene-WS2 Mixed Dimensional (2D-0D) Heterostructure
High Responsivity Gate Tunable UV-Visible Broadband Phototransistor Based on Graphene-WS2 Mixed Dimensional (2D-0D) Heterostructure Open
Recent progress in the synthesis of highly stable, eco-friendly, cost-effective transition metal-dichalcogenides (TMDC) quantum dots (QDs) with their broadband absorption spectrum and wavelength selectivity features have led to their incre…
View article: High Responsivity Gate Tunable UV-Visible Broadband Phototransistor\n Based on Graphene-WS2 Mixed Dimensional (2D-0D) Heterostructure
High Responsivity Gate Tunable UV-Visible Broadband Phototransistor\n Based on Graphene-WS2 Mixed Dimensional (2D-0D) Heterostructure Open
Recent progress in the synthesis of highly stable, eco-friendly,\ncost-effective transition metal-dichalcogenides (TMDC) quantum dots (QDs) with\ntheir broadband absorption spectrum and wavelength selectivity features have\nled to their in…
View article: Probing metal-molecule contact at the atomic scale via conductance jumps
Probing metal-molecule contact at the atomic scale via conductance jumps Open
Understanding the formation of metal-molecule contact at the microscopic level is the key towards controlling and manipulating atomic scale devices. Employing two isomers of bipyridine, $4, 4^\prime$ bipyridine and $2, 2^\prime$ bipyridine…
View article: Band Gap Reduction in Ferroelectric BaTiO3 Through Heterovalent Cu-Te Co-Doping for Visible-Light Photocatalysis
Band Gap Reduction in Ferroelectric BaTiO3 Through Heterovalent Cu-Te Co-Doping for Visible-Light Photocatalysis Open
It is believed that ferroelectrics may serve as efficient photocatalysts as well as photovoltaic materials but for their large bandgaps which does not allow them to absorb a large part of the solar spectrum. We have explored theoretically …
View article: Zero-dimensional plate-shaped copper halide crystals with green-yellow emissions
Zero-dimensional plate-shaped copper halide crystals with green-yellow emissions Open
Plate-shaped (DTA)2Cu2I4 crystals with green-yellow emissions, 0D structures and waveguide behavior were prepared by the employment of long alkyl chain molecules.
View article: Signatures of a Spin-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mfrac><mml:mn>1</mml:mn><mml:mn>2</mml:mn></mml:mfrac></mml:math> Cooperative Paramagnet in the Diluted Triangular Lattice of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">Y</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>CuTiO</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:math>
Signatures of a Spin- Cooperative Paramagnet in the Diluted Triangular Lattice of Open
We present a combination of thermodynamic and dynamic experimental signatures of a disorder driven dynamic cooperative paramagnet in a 50% site diluted triangular lattice spin-1/2 system: Y_{2}CuTiO_{6}. Magnetic ordering and spin freezing…
View article: Layer-Dependent Electronic Structure Changes in Transition Metal Dichalcogenides: The Microscopic Origin
Layer-Dependent Electronic Structure Changes in Transition Metal Dichalcogenides: The Microscopic Origin Open
We have examined the electronic structure evolution in transition metal dichalcogenides MX2 where M = Mo, W and X = S, Se, and Te. These are generally referred to as van der Waals materials on the one hand, yet one has band gap …
View article: Metal-chalcogen bond-length induced electronic phase transition from semiconductor to topological semimetal in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>Zr</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi>Se</mml:mi></mml:math> and Te)
Metal-chalcogen bond-length induced electronic phase transition from semiconductor to topological semimetal in ( and Te) Open
Using angle resolved photoemission spectroscopy (ARPES) and density\nfunctional theory (DFT) calculations we studied the low-energy electronic\nstructure of bulk ZrTe$_2$. ARPES studies on ZrTe$_2$ demonstrate free charge\ncarriers at the …
View article: Tetramer orbital ordering and lattice chirality in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>MnTi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>
Tetramer orbital ordering and lattice chirality in Open
Using density-functional theory calculations and experimental investigations\non structural, magnetic and dielectric properties, we have elucidated a unique\ntetragonal ground state for MnTi2O4, a Ti^{3+} (3d^1)-ion containing\nspinel-oxid…
View article: Anomalous electron transport in epitaxial <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>NdNiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> films
Anomalous electron transport in epitaxial films Open
The origin of simultaneous electronic, structural and magnetic transitions in\nbulk rare-earth nickelates ($RE$NiO$_3$) remains puzzling with multiple\nconflicting reports on the nature of these entangled phase transitions.\nHeterostructur…
View article: Structural distortions in monolayers of binary semiconductors
Structural distortions in monolayers of binary semiconductors Open
We examine the structural properties of free standing II-VI and III-V\nsemiconductors at the monolayer limit within first principle density functional\ntheory calculations. A non-polar buckled structure was found to be favoured\nover a pol…
View article: Quantum confinement: A route to enhance the Curie temperature of Mn doped GaAs
Quantum confinement: A route to enhance the Curie temperature of Mn doped GaAs Open
The electronic structure of Mn doped GaAs and GaN have been examined within a\nmultiband Hubbard model. By virtue of the positioning of the Mn d states, Mn\ndoped GaAs is found to belong to the p-d metal regime of the\nZaanen-Sawatzky-Alle…
View article: Layer dependent electronic structure changes in transition metal dichalcogenides- The role of geometric confinement
Layer dependent electronic structure changes in transition metal dichalcogenides- The role of geometric confinement Open
We have examined the origin of the electronic structure changes as a function of the number of layers in transition metal dichalcogenides (MX$_2$, where M=Mo,W and X=S,Se and Te). The belief has been that both geometric confinement effects…
View article: Layer dependent electronic structure changes in transition metal dichalcogenides- The microscopic origin
Layer dependent electronic structure changes in transition metal dichalcogenides- The microscopic origin Open
We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…
View article: The driving force for charge ordering in rare earth nickelates
The driving force for charge ordering in rare earth nickelates Open
We show that charge ordering (more precisely, two-sublattice bond disproportionation) in the rare earth nickelate perovskites is intimately related to a negative charge transfer energy. By adding an additional potential on the Ni d states …
View article: Driving force for martensitic transformation in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>Ni</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Mn</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>+</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Sn</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>
Driving force for martensitic transformation in Open
The martensitic transformation in Ni$_{2}$Mn$_{1+x}$Sn$_{1-x}$ alloys has\nbeen investigated within ab-initio density functional theory. The experimental\ntrend of a martensitic transition happening beyond $x$ = 0.36 is captured\nwithin th…
View article: Quantifying randomness in real networks
Quantifying randomness in real networks Open