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Upasana Agrawal

Publications and source records attributed to Upasana Agrawal.

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Study of the Anomalous Hall effect by tuning the spin orientation in the Altermagnetic material CrSb

Recent development in the field of altermagnetism, and increased demand for the search of applications of anomalous hall effect have ushered in a new era for novel quantum phases in materials. Quantum materials previously anticipated to be scientifically predictable have unfolded novel properties that brought them into the spotlight. These manifestations have led us to rethink our understanding of existing classification of magnetic materials and preexisting notions about anomalous hall effect in the light of topologically nontrivial phases of matter. One such recent de- velopment lies in the novel class of alter-magnetic materials with prospect for quantum computing. In this article, we delineate the spin and orbital resolved electronic spectrum, mode-decomposed phonon dispersion relations, geometrical berry curvature and topological surface states and their implications on anomalous Hall conductivity in the promising altermagnetic compound CrSb. We further utilize first principles calculations coupled with computationally efficient maximally localized wannier states of numerous magnetic configurations of the altermagnet to simulate the effect of external fields and elucidate the fact that the linear behaviour of anomalous hall conductivity with magnetization does not necessarily hold true for all magnetic classes, such as altermagnets.

cond-mat.str-el

Unraveling the significance of Raman modes, Gruneisen parameters and phonon lifetimes in the hexagonal allotropes of Silicon and Germanium compounds

Advancement in quantum information and quantum technologies has ushered in a new era of technological revolution in large scale atomistic simulation and efficient system on a chip device fabrication. This has led to innovative ways of harnessing rigorous search algorithms for functional quantum materials and steered scientists to dig deeper into the world of quantum phenomenon and applications. In this work, we delineate the advanced electronic structure and vibrational properties utilizing the popular meta-GGA functionals, spectral signatures of the Raman active phonon modes, explored their average mean free paths, and whether they conserve helicity, by leveraging first principles density functional theory and density functional perturbation theory. A systematic analysis of the role of phonon lifetimes, consequences of phonon-phonon and three phonon scattering rates and phonon linewidths have been presented. Further, a study of the the frequency and temperature dependent Gruneisen parameter has been employed in conjecture with the temperature dependent thermal expansion and thermal conductivity to portray the effect of anharmonicity in the phonon spectra of these two materials. Finally, we provide strategies for tuning the properties of these materials in an effort to improve their efficacy for advanced thermoelectric, photovoltaic and optoelectronic device applications.

cond-mat.mtrl-sci