arXiv subjects

Madhavi H. Dalsaniya

Publications and source records attributed to Madhavi H. Dalsaniya.

3 recordsLinked to original sources

arXiv2026

Paramagnetic phase of MnTe$_2$: complete one phonon Raman spectrum

In this study we present a complete first-order Raman scattering spectrum of paramagnetic phase of MnTe$_2$- a material, where new type of spin texture induced by noncoplanar antiferromagnetic ordering below the Néel temperature ($T_N \approx 90$ K) gives rise to unconventional scenario of magnetism. Basic properties of all five phonon modes ($A_g$, $E_g$ and three $T_g$) predicted by the group theory have been successfully approached through polarization, excitation and temperature dependent measurements. In particular, the ever-missing phonon mode of $T_g$ symmetry has been unambiguously resolved in the room temperature Raman spectrum at approximately 107 cm$^{-1}$, just 1.5 cm$^{-1}$ higher in frequency compared to the $E_g$ mode. Density functional theory calculations reproduce the observed Raman-active phonon spectrum and support the assignment of all five first-order Raman modes, including the near-degeneracy of the $E_g$ and one of the $T_g$ vibrations. The calculations further reveal a dense manifold of low-energy antiferromagnetic spin configurations, separated from the ground state by only a few meV per formula unit. Furthermore, strong signals of inelastically scattered light from the paramagnetic (PM) phase of MnTe$_2$ were acquired with long wavelength excitations, i.e. 633 nm and 785 nm, revealing the $2A_g$ overtone at approx. 360 cm$^{-1}$. The enhanced absorption of the light in the near infrared range could be a putative reason behind the anomalous angular dependence of scattered intensity of the highest frequency $T_g$ phonon mode (183 cm$^{-1}$) measured in PM MnTe$_2$ with parallelly aligned polarizers. Finally, upon cooling just below the $T_N$, the measured properties of phonons remained basically unperturbed by the incipient long-range antiferromagnetic ordering.

cond-mat.mtrl-sci↗

arXiv2025

Revisiting Phase Transitions of Yttrium: Insights from Density Functional Theory

Understanding the mechanism of structural phase transitions in rare-earth elements is a fundamental challenge in condensed matter physics, with significant implications for materials science applications. In this study, we present a systematic investigation on the phase transitions of yttrium under low-pressure conditions ($<$30 GPa) focusing on the hcp, Sm-type, and dhcp phases. A comparative analysis of the generalized gradient approximation (GGA) and meta-GGA functionals reveals that the PBE-GGA functional significantly underestimates the phase transition pressures, whereas the r$^2$SCAN functional provides accurate predictions of phase transition pressures which are in excellent agreement with experimental data. The results confirm that the phase transitions in yttrium are driven by vibrational instabilities, as evidenced by the emergence of soft acoustic modes in the phonon dispersion curves for the hcp and Sm-type phase. Elastic properties calculations further confirm mechanical softening at the phase boundaries, particularly in the hcp phase, suggesting a strong correlation between elastic instability and structural transitions. These findings suggest that the emergence of soft modes in the phonon dispersion curves might be a key factor driving the structural phase transition in the rare earth materials.

cond-mat.mtrl-sci↗

arXiv2022

Insights into the high-pressure behaviour of solid bromine from hybrid DFT calculations

Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory (DFT) often fails to correctly describe the behavior of these systems at high pressure. Here we utilize the hybrid DFT approach to model the properties of elemental bromine at high pressure. The calculations reproduce in very good agreement with experiment the properties of the molecular phase I (Cmca symmetry) and its pressure-induced transition into the non-molecular phase II (Immm). The experimentally yet unobserved transition into phase III (I4/mmm) is predicted to occur at 128 GPa, followed by subsequent formation of an fcc lattice at 188 GPa. Analysis of the structure and electronic properties of the modelled phases indicates that the molecular Cmca phase becomes metallic just at the borderline of its stability, and that both Immm and I4/mmm phases are metallic and quasi-2D. Finally, we show that the incommensurate phases of bromine postulated from experiment are transient species which can be viewed as intermediates in the dissociation process occurring at the boundary of the transition from phase I to phase II.

cond-mat.mtrl-sci↗