The structural, elastic and thermodynamic properties of the cotunnite-type phase of Hafnia under high pressure from first-principles calculations

Phonon transport mechanism of HfO2 ultrathin film with temperature-correction full-band Monte Carlo simulation

“…Different from the isotropic DMM model, the phonon corresponds to multiple phonons in the same frequency segment after interface scattering. In this paper, according to the transmission calculation formula, the phonon distribution function F D (T) after interface scattering is given as equation (11), and Num is the number of phonons in the corresponding frequency segment. The properties of phonons scattering at interface of different materials can be obtained from the distribution function:…”

“…The thermal conductivity of HfO 2 ultrathin film measured by scanning thermal microscope and pump-probe time-domain thermal reflectometry is significantly smaller than that of bulk material [6,7]. The commonly used method in numerical simulation is to use the first-principles method and molecular dynamics to study the elastic, mechanical, and thermodynamic properties of different structures [8][9][10][11][12], as well as the improvement and verification of potential functions [13][14][15][16]. It can be seen that the thermodynamics-related research only stops at the computation of thermal conductivity and other parameters, and the thermodynamic properties and phonon transport mechanism of HfO 2 ultrathin film and the interface with substrates are barely studied.…”