相关论文: Using high multipolar orders to reconstruct the so…
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
We analyze the phonon spectra of periodic structures formed by two-dimensional mixtures of dipolar colloidal particles. These mixtures display an enormous variety of complex ordered configurations [J. Fornleitner {\it et al.}, Soft Matter…
This study presents the first-principles phonon calculations to understand the experimental thermal expansion ($\alpha(T)$) and lattice thermal conductivity ($\kappa_{L}$) of CoSi at high temperature region. Phonon dispersion is computed…
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…
Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation…
Point defects exist widely in engineering materials and are known to scatter vibrational modes to reduce thermal conductivity. The Klemens description of point defect scattering is the most prolific analytical model for this effect. This…
Dielectric response as a function of frequency for high-permittivity dielectric and ferroelectric materials is discussed emphasizing the dynamic behaviour in the microwave and infrared range. After introducing the usual modelling of the…
There has been a puzzle between experiments and theoretical predictions on the charge ordering of layered titanium-oxypnictides superconductors. Unconventional mechanisms to explain this discrepancy have been argued so far, even affecting…
The elastodynamic response of finite 3D phononic structures is analyzed by means of comparing experimental findings obtained through a laser Doppler vibrometry-based methodology and theoretical computations performed with the…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…
The advent of monochromated electron energy-loss spectroscopy has enabled atomic-resolution vibrational spectroscopy, which triggered interest in spatially localized or quasi-localized vibrational modes in materials. Here we report the…
A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
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…
Phonon frequencies at {\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substituted materials such as Zn0.5Mg0.5O. Here, we seek to…