arXiv subjects

Priya Mahadevan

Publications and source records attributed to Priya Mahadevan.

At least 37 records · Page 2Linked to original sources

arXiv2016

Quantum confinement : A route to enhance the Curie temperature of Mn doped GaAs

The electronic structure of Mn doped GaAs and GaN have been examined within a multiband Hubbard model. By virtue of the positioning of the Mn d states, Mn doped GaAs is found to belong to the p-d metal regime of the Zaanen-Sawatzky-Allen phase diagram and its variants while Mn doping in GaN belongs to the covalent insulator regime. Their location in the phase diagram also determines how they would behave under quantum confinement which would increase the charge transfer energy. The ferromagnetic stability of Mn doped GaAs, we find, increases with confinement therefore providing a route to higher ferromagnetic transition temperatures.

cond-mat.mtrl-sci↗

arXiv2015

Quantifying randomness in real networks

Represented as graphs, real networks are intricate combinations of order and disorder. Fixing some of the structural properties of network models to their values observed in real networks, many other properties appear as statistical consequences of these fixed observables, plus randomness in other respects. Here we employ the $dk$-series, a complete set of basic characteristics of the network structure, to study the statistical dependencies between different network properties. We consider six real networks---the Internet, US airport network, human protein interactions, technosocial web of trust, English word network, and an fMRI map of the human brain---and find that many important local and global structural properties of these networks are closely reproduced by $dk$-random graphs whose degree distributions, degree correlations, and clustering are as in the corresponding real network. We discuss important conceptual, methodological, and practical implications of this evaluation of network randomness, and release software to generate $dk$-random graphs.

physics.soc-ph↗

arXiv2015

How small are building blocks of complex networks

Network motifs are small building blocks of complex networks. Statistically significant motifs often perform network-specific functions. However, the precise nature of the connection between motifs and the global structure and function of networks remains elusive. Here we show that the global structure of some real networks is statistically determined by the probability of connections within motifs of size at most 3, once this probability accounts for node degrees. The connectivity profiles of node triples in these networks capture all their local and global properties. This finding impacts methods relying on motif statistical significance, and enriches our understanding of the elementary forces that shape the structure of complex networks.

physics.soc-ph↗

arXiv2014

Strain induced metal-insulator transition in ultrathin films of SrRuO$_3$

The ultrathin film limit has been shown to be a rich playground for unusual low dimensional physics. Taking the example of SrRuO$_3$ which is ferromagnetic and metallic at the bulk limit, one finds that it becomes antiferromagnetic and insulating at the three monolayers limit when grown on SrTiO$_3$. The origin of the insulating state is traced to strongly orbital dependent exchange splittings. A modest compressive strain of 1% of the SrTiO$_3$ substrate is then found to drive the system into a highly confined two-dimensional 100% spin polarized metallic state. This metal-insulator transition driven by a modest strain could be useful in two state device applications.

cond-mat.mtrl-sci↗

arXiv2014

Displacive-type ferroelectricity from magnetic correlations within spin-chain

Observation of ferroelectricity among non-d0 systems, which was believed for a long time an unrealistic concept, led to various proposals for the mechanisms to explain the same (i.e. magnetically induced ferroelectricity) during last decade. Here, we provide support for ferroelectricity of a displacive-type possibly involving magnetic ions due to short-range magnetic correlations within a spin-chain, through the demonstration of magnetoelectric coupling in a Haldane spin-chain compound Er2BaNiO5 well above its Néel temperature of (TN=) 32K. There is a distinct evidence for electric polarization setting in near 60 K around which there is an evidence for short-range magnetic correlations from other experimental methods. Raman studies also establish a softening of phonon modes in the same temperature (T) range and T-dependent x-ray diffraction (XRD) patterns also reveal lattice parameters anomalies. Density-functional theory based calculations establish a displacive component (similar to d0-ness) as the root-cause of ferroelectricity from (magnetic) NiO6 chain, thereby offering a new route to search for similar materials near room temperature to enable applications.

cond-mat.str-el↗

arXiv2014

A high Neel temperature 5$d$ oxide: NaOsO$_3$

The origin of a high Neel temperature in a 5$d$ oxide, NaOsO$_3$, has been analyzed within the mean-field limit of a multiband Hubbard model and compared with the analogous 4$d$ oxide, SrTcO$_3$. Our analysis shows that there are a lot of similarities in both these oxides on the dependence of the the effective exchange interaction strength ($J_0$) on the electron-electron interaction strength ($U$). However, the relevant value of $U$ in each system puts them in different portions of the parameter space. Although the Neel temperature for NaOsO$_3$ is less than that for SrTcO$_3$, our results suggest that there could be examples among other 5$d$ oxides which have a higher Neel temperature. We have also examined the stability of the G-type antiferromagnetic state found in NaOsO$_3$ as a function of electron doping within GGA+U calculations and find a robust G-type antiferromagnetic metallic state stabilized. The most surprising aspect of the doped results is the rigid band-like evolution of the electronic structure which indicates that the magnetism in NaOsO$_3$ is not driven by fermi surface nesting.

cond-mat.str-el↗

arXiv2013

Ultra-narrow and widely tunable Mn^(2+) Emission from Single Nanocrystals of ZnS-CdS alloy

Extensively studied Mn-doped semiconductor nanocrystals have invariably exhibited photoluminescence (PL) over a narrow energy window of width <= 149 meV in the orange-red region and a surprisingly large spectral width (>= 180 meV), contrary to its presumed atomic-like origin. Carrying out emission measurements on individual single nanocrystals and supported by ab initio calculations, we show that Mn PL emission, in fact, can (i) vary over a much wider range (~ 370 meV) covering the deep green-deep red region and (ii) exhibit widths substantially lower (~ 60-75 meV) than reported so far, opening newer application possibilities and requiring a fundamental shift in our perception of the emission from Mn-doped semiconductor nanocrystals.

cond-mat.mtrl-sci↗

arXiv2013

Orbital ordering induced ferroelectricity in SrCrO3

Using density functional theory calculations, ultrathin films of SrVO3(d1) and SrCrO3(d2) on SrTiO3 substrates have been studied as possible multiferroics. Although both are metallic in the bulk limit, they are found to be insulating as a result of orbital ordering driven by lattice distortions at the ultrathin limit. While the distortions in SrVO3 have a first-order Jahn-Teller origin, those in SrCrO3 are ferroelectric in nature. This route to ferroelectricity (FE) results in polarizations comparable with conventional ferroelectrics.

cond-mat.mtrl-sci↗

arXiv2011

Mechanism for the high Neel temperature in SrTcO_3

The microscopic origin of the high Neel temperature (T_N) observed experimentally in SrTcO_3 has been examined using a combination of ab-initio electronic structure calculations and mean-field solutions of a multiband Hubbard model. The G-type antiferromagnetic state is found to be robust for a large region of parameter space, with large stabilization energies found, surprisingly, for small values of intraatomic exchange interaction strength as well as large bandwidths. The microscopic origin of this is traced to specific aspects associated with the d3 configuration at the transition-metal site. Considering values of interaction strengths appropriate for SrTcO3 and the corresponding 3d oxide SrMnO_3, we find a ratio of 4:1 for the TN as well as magnitudes consistent with experiment.

cond-mat.str-el↗

arXiv2009

What drives the insulating state in ultrathin films of SrRuO3?

Using density functional calculations we have examined the evolution of the electronic structure of SrRuO3 films grown on SrTiO3 substrates as a function of film thickness. At the ultrathin limit of two monolayers (RuO2-terminated surface) the films are found to be at the brink of a spin-state transition which drives the system to an antiferromagnetic and insulating state. Increasing the film thickness to four monolayers, one finds the surprising result that two entirely different solutions coexist. An antiferromagnetic insulating solution coexists with a metallic solution corresponding to an antiferromagnetic surface and a ferromagnetic bulk. The electronic structure found at the ultrathin limit persists for thicker films and an unusual result is predicted. Thicker films are found to be metallic as expected for the bulk, but the magnetism does not directly evolve to the bulk ferromagnetic state. The surface remains antiferromagnetic while the bulk exhibits ferromagnetic ordering.

cond-mat.str-el↗

arXiv2009

Trends in Ferromagnetism in Mn doped dilute III-V alloys from a density functional perspective

Mn doping in dilute III-V alloys has been examined as a route to enhance ferromagnetic stability. Strong valence band bowing is expected at the dilute limit, implying a strong modification of the ferromagnetic stability upon alloying, with even an increase in some cases. Using first principle electronic structure calculations we show that while codoping with a group V anion enhances the ferromagnetic stability in some cases when the effects of relaxation of the lattice are not considered, strong impurity scattering in the relaxed structure result in a reduction of the ferromagnetic stability.

cond-mat.mtrl-sci↗

arXiv2009

Strain driven magnetism in thin films of LaCoO3

The electronic structure of epitaxial films on LaCoO3(LCO) has been studied within first principle electronic structure calculations. A spin state transition is found to take place as a function of lattice strain which freezes in the intermediate spin state for non zero strain. In contrast to earlier speculations this is found to arise from substrate strain alone and angle variations are small. The intermediate spin state also stabilizes ferromagnetism in the ground state. The anomalous temperature dependence of the X-ray absorption spectra for films of LCO on LCO and its absence in films of LCO on (LaAlO_{3})_{0.3}(SrAlTaO_{6})_{0.7}$(LSAT) is also explained.

cond-mat.str-el↗

arXiv2008

Size dependence of lattice constants of semiconductor nanocrystals

We have theoretically examined the size dependence of the equilibrium lattice constant of nanocrystals of Si, GaAs and CdSe. While deviations from the bulk lattice constant are as large as 1-2% for unpassivated nanocrystals of Si, the deviations drop to ~ 0.3%-0.4% once the surfaces are passivated. Inspite of the fact that the average equilibrium bond-lengths are bulk-like, we find that the nearest-neighbor bond-length exhibits an unusual strain profile with bulk like bond-lengths in the core and shorter (~ 1%) bonds at the surface.

cond-mat.mtrl-sci↗

arXiv2007

Electronic structure of NaWO$_3$: Role of the impurity potential

We have performed {\it ab-initio} electronic structure calculations to determine the evolution of the electronic structure of WO$_3$ with Na doping. Na doping introduces an additional electron when introduced into WO$_3$. The ensuing electronic structure of Na doped WO$_3$, we find, is very similar to the electronic structure of an electron introduced into WO$_3$, thus clarifying the role of the impurity potential due to Na. While the electronic structure of NaWO$_3$ allows a rigid band like description over a certain energy range, modifications introduced in the electronic structure can be related back to the electron due to Na and not the impurity potential that one generally believes to be responsible.

cond-mat.mtrl-sci↗

arXiv2007

Role of semi core levels in determining the band-gaps of semiconductors: First-principles calculations with model Hamiltonians

First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X = N, P and As) semiconductors. A self-interaction correction scheme within the LDA+U/GGA+U approximation is found to be sufficient to correct this discrepancy. A consequence of thiscorrection is that the bandgap (E_g) of the semiconductors also improves. The belief has been that the bandgap correction comes from modified semi core-valence interaction. We examine this often used approximation in great detail and find that although bandgap changes as large as 0.63 eV for GaAs, 0.42 eV for GaP and 0.46 eV for GaN are obtained within this approach for U= 20 eV on the Ga d states, only 0.1 eV, 0.1 eV and 0.15 eV for GaAs, GaP and GaN arise from semi core-valence interaction. As U is increased, the bandgap keeps improving. We trace this effect primarily to the interaction of the Ga 4d states in the conduction band with the anion p states.

cond-mat.mtrl-sci↗

arXiv2007

Elastic Properties of Carbon nanotubes : An atomistic approach

Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the nanotube. We have carried out first principle electronic structure calculations and evaluated the strain energy as a function of the nanotube radius. The dependence of the strain energy on the diameter of the nanotube has been found by several groups to be welldescribed by a continuum elasticity model. We attempt to examine why this is the case and show where atomistics enter the description.

cond-mat.mtrl-sci↗

arXiv2007

Bulk and nano GaN: Role of Ga d states

We have studied the role of Ga 3d states in determining the properties of bulk as well as nanoparticles of GaN using PAW potentials. A significant contribution of the Ga d states in the valence band is found to arise from the interaction of Ga 4d states with the dominantly N p states making up the valence band. The errors arising from not treating the Ga 3d states as a part of the valence are found to be similar, ~ 1%, for bulk as well as for nanoclusters of GaN.

cond-mat.mtrl-sci↗

arXiv2006

Systematic Topology Analysis and Generation Using Degree Correlations

We present a new, systematic approach for analyzing network topologies. We first introduce the dK-series of probability distributions specifying all degree correlations within d-sized subgraphs of a given graph G. Increasing values of d capture progressively more properties of G at the cost of more complex representation of the probability distribution. Using this series, we can quantitatively measure the distance between two graphs and construct random graphs that accurately reproduce virtually all metrics proposed in the literature. The nature of the dK-series implies that it will also capture any future metrics that may be proposed. Using our approach, we construct graphs for d=0,1,2,3 and demonstrate that these graphs reproduce, with increasing accuracy, important properties of measured and modeled Internet topologies. We find that the d=2 case is sufficient for most practical purposes, while d=3 essentially reconstructs the Internet AS- and router-level topologies exactly. We hope that a systematic method to analyze and synthesize topologies offers a significant improvement to the set of tools available to network topology and protocol researchers.

cs.NI↗