Related papers: Anharmonicity Measure for Materials
In this paper we introduce a measure of genuine quantum incompatibility in the estimation task of multiple parameters, that has a geometric character and is backed by a clear operational interpretation. This measure is then applied to some…
When materials such as foams or emulsions are compressed, they display solid behaviour above the so-called `jamming' transition. Because compression is done out-of-equilibrium in the absence of thermal fluctuations, jamming appears as a new…
Symmetries are a key concept to connect mathematical elegance with physical insight. We consider measurement assemblages in quantum mechanics and show how their symmetry can be described by means of the so-called discrete bundles. It turns…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
Recent progress in the synthesis and processing of nano-structured materials and systems calls for an improved understanding of thermal properties on small length scales. In this context, the question whether thermodynamics and, in…
This paper presents an analytical formulation for correcting the diffraction associated to the second harmonic of an acoustic wave, more compact than that usually used. This new formulation, resulting from an approximation of the correction…
The NMR technique is quite essential as it permits atomic scale measurements in materials. The aim of this article is to present the main parameters accessible to NMR experiments and to relate them to the electronic properties of simple…
Symmetry is a powerful tool for understanding phases of matter in equilibrium. Quantum circuits with measurements have recently emerged as a platform for novel states of matter intrinsically out of equilibrium. Can symmetry be used as an…
Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…
The anharmonic lattice dynamics of oxide and halide perovskites play a crucial role in their mechanical and optical properties. Raman spectroscopy is one of the key methods used to study these structural dynamics. However, despite decades…
When spatial constraint for the constituents (e.g., atom or particle) of system is once given, disordered structure for non-interacting system in equilibrium states is symmetric with respect to equiatomic composition. Meanwhile, when the…
We consider a d-dimensional crystal with an arbitrary harmonic interaction and an anharmonic on-site potential, with stochastic Langevin heat bath at each site. We develop an integral formalism for the correlation functions that is suitable…
Most material properties of great physical interest are directly related to nuclear dynamics, e.g. the ionic thermal conductivity, Raman/IR vibrational spectra, inelastic X-ray, and Neutron scattering. A theory able to compute from first…
SnS and SnSe are isoelectronic materials with a common phase diagram. Recently, SnSe was found to be the most efficient intrinsic thermoelectric material in its high-temperature Cmcm phase above 800 K. Making use of first-principles…
Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
Nonlinearity in many systems is heavily dependent on component variation and environmental factors such as temperature. This is often overcome by keeping signals close enough to the device's operating point that it appears approximately…
Recent studies showed that hardness, a complex property, can be calculated using very simple approaches or even analytical formulae. These form the basis for evaluating controversial experimental results (as we illustrate for…
We give a not trivial upper bound on the velocity of disturbances in an infinitely extended anharmonic system at thermal equilibrium. The proof is achieved by combining a control on the non equilibrium dynamics with an explicit use of the…
The intermolecular lattice vibrations in small-molecule organic semiconductors have a strong impact on their functional properties. Existing models treat the lattice vibrations within the harmonic approximation. In this work, we use…