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An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
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…
Total energy, binding energy, recombination rate (of the electron hole pair) for an exciton (X) bound in a parabolic two dimensional quantum dot by a donor impurity located on the z axis at a distance d from the dot plane, are calculated by…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
We present an analytical stability theory for the onset of the Faraday instability, applying over a wide frequency range between shallow water gravity and deep water capillary waves. For sufficiently thin fluid layers the surface is…
A longstanding limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty to account for lattice vibrations. A survey of the theoretical and experimental literature seeking to quantify the impact of…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
A new so-called `gravitational loss-cone instability' in stellar systems has recently been investigated theoretically in the framework of linear perturbation theory and proved to be potentially important in understanding the physical…
The Earth's inner core plays a vital role in the dynamics of our planet and is itself strongly exposed to dynamic processes as evidenced by a complex pattern of elastic structure. To gain deeper insight into the nature of these processes we…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Many complex intermetallic structures possess cage-like environments that can host additional guest atoms. In Al$_{10}$V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response…
The influence of the B-site ion substitutions in (1-x)(Bi1/2Na1/2)TiO3-xBaTiO3 system of solid solutions on the relative stability of the ferroelectric and antiferroelectric phases has been studied. The ions of zirconium, tin, along with…
The improvements of the knowledge of the seismic structure of the inner core and the complexities thereby revealed ask for a dynamical origin. Sub-solidus convection was one of the early suggestions to explain the seismic anisotropy, but it…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…
We carried out numerical calculations by an extended-Hueckel program in order to check the analytical results reported in the preceding Part I and Part II. We typically consider alkali halide clusters composed of some tens of constituent…
We report a single crystal neutron and x-ray diffraction study of the hybrid improper multiferroic Ca3Mn1.9Ti0.1O7 (CMTO), a prototypical system where the electric polarization arises from the condensation of two lattice distortion…
Computing vibrational free energies ($F_{vib}$) and entropies ($S_{vib}$) has posed a long standing challenge to the high-throughput ab initio investigation of finite temperature properties of solids. Here we use machine-learning techniques…
Because of its inherent 2-D character, the eigenvalue equation for the hindered rotation around a normal cation site of an off-center impurity nearest-neighboring an F center is the well-known Mathieu equation. We present an overview of…