Related papers: First principles phonon calculations in materials …
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…
The resonance phenomenon is of central importance in many areas of physics, with particular significance in the study of nuclear structure and reactions. Starting from the classical framework of damped driven oscillations, this text…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
The mean-free-paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles-based understanding of the spectral distribution of…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Nanomechanics, nanoacoustics, and nanophononics refer to the engineering of acoustic phonons and elastic waves at the nanoscale and their interactions with other excitations such as magnons, electrons, and photons. This engineering enables…
Phonon decoherence determines the characteristic timescales over which coherent lattice vibrations decay, making it a crucial process for understanding the non-equilibrium dynamics of crystal lattices after excitation by a pump pulse. Here,…
We propose a first principle computation of the thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each…
By sculpting the magnetic field applied to magneto-acoustic materials, phonons can be used for information processing. Using a combination of analytic and numerical techniques, we demonstrate designs for diodes (isolators) and transistors…
Calculations on atomistic scale are necessary for understanding of physical phenomena occurring during advanced processing of liquids, slurries, and nano-ceramics composite materials. This paper describes some new ideas for using the…
The all-temperature magnon (ATM) theory [J. Phys. Condens. Matter 21, 336003/1-14, 2009] has been used to analyze the temperature dependence of magnetization as well as the internal energy components of a mono-domain ferromagnetic solid.…
An elementary understanding of the relevant length, mass and energy scales at the molecular level can be used to explain the order of magnitude of material properties such as mass density, latent heat, surface tension, elastic moduli and…
We use first-principles theory to show that the ingredients assumed to be essential to the occurrence of negative thermal expansion (NTE) -- rigid unit phonon modes with negative Gr\"{u}neisen parameters -- are neither sufficient nor…
From ultraviolet to mid-infrared region, light-matter interaction mechanisms in semiconductors progressively shift from electronic transitions to phononic resonances and are affected by temperature. Here, we present a parallel…
The aim of the present paper is to provide a preliminary investigation of the thermodynamics of particles obeying monotone statistics. To render the potential physical applications realistic, we propose a modified scheme called…
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…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…