Related papers: Uncertainty quantification in first-principles pre…
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for…
Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
We employ density functional theory calculations to examine the effect of various exchangecorrelation (XC) functionals, including the Perdew Burke Ernzerhof generalized gradient approximation (PBE), the modified Perdew Burke Ernzerhof…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
The lattice thermal conductivity of graphene is evaluated using a microscopic model that takes into account the lattice's discrete nature and the phonon dispersion relation within the Brillouin zone. The Boltzmann transport equation is…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
The impact of dispersion relations, anisotropy, and Brillouin zone structure on intrinsic phonon scattering rates has been assessed within the harmonic approximation-perturbation theory approach for lattice dynamics. Anisotropic nonlinear…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…