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We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculations. From our total energy calculations, Ammonium Azide (AA)…
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast…
Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…
Machine learning (ML) force fields have emerged as a powerful tool for computing materials properties at finite temperatures, particularly in regimes where traditional phonon-based perturbation theories fail or cannot be extended beyond the…
We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…
X-ray diffraction experiments under pressure in a diamond anvil cell have been performed to gauge any response of the crystalline lattice of URu2Si2 to the "hidden order" or antiferromagnetic transitions, the latter of which is accessible…
The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the "elastic softening approximation," an…
Neutron scattering and ultrasonic methods have been used to study the lattice dynamics of two single crystals of Ni-Mn-In Heusler alloys close to Ni$_{50}$Mn$_{34}$In$_{16}$ magnetic superelastic composition. The paper reports the…
Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier transform far-infrared spectra were measured from 100 to 300\,K. The measured…
We report measurement of temperature dependence of phonon spectra in quasi one-dimensional metal cyanides MCN (M=Cu, Ag and Au). Ab initio lattice dynamics calculations have been performed to interpret the phonon-spectra as well as to…
The ultrafast dynamics of electrons and collective modes in systems out of equilibrium is crucially governed by the energy transfer from electronic degrees of freedom, where the energy of the pump source is usually absorbed, to lattice…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
Through first-principles calculation based on the density functional theory (DFT) within the pseudo potential-plane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ and Cu$_2$HgSnSe$_4$…
Ultra-high temperature ceramics (UHTCs) represent a class of crystalline materials for extreme environments. They can withstand extremely high temperatures but are mechanically difficult to work with due to their inherent brittleness.…
We present a Raman scattering study of Ca$_2$RuO$_4$, in which we investigate the temperature-dependence of the lattice dynamics and the electron-phonon interaction below the metal-insulator transition temperature ({\it T}$_{\rm MI}$).…
Actinide-bearing intermetallics display unusual electronic, magnetic, and physical properties which arise from the complex behavior of their 5$f$ electron orbitals. Temperature ($T$) effects on actinide intermetallics are well studied, but…
The quantum acoustic framework has recently emerged as a non-perturbative, coherent approach to electron-lattice interactions, uncovering rich physics often obscured by perturbative methods with incoherent scattering events. Here, we model…
A machine learned interatomic potential for AlN was developed using the ultra-fast force field (UF3) methodology. A strong agreement with density functional theory calculations in predicting key structural and mechanical properties,…
Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…