Related papers: Anharmonicity Measure for Materials
In this article, we provide theoretical support for the use of geometric measures of nonclassicality as a general tool to identify quantum phase transitions. We argue that divergences in the susceptibility of any geometric measure of…
The properties of an electron in a typical solid are modified by the interaction with the crystal ions, leading to the formation of a quasiparticle: the polaron. Such polarons are often described using the Fr\"ohlich Hamiltonian, which…
Thermal fluctuations are not large enough to lead to state changes in granular materials. However, such materials do achieve reproducible bulk properties, suggesting that they are controlled by an underlying statistical mechanics analogous…
We present a first-principles machine-learning computational framework to investigate anharmonic effects in polarization-orientation (PO) Raman spectra of molecular crystals, focusing on anthracene and naphthalene. By combining machine…
Generally, natural scientific problems are so complicated that one has to establish some effective perturbation or nonperturbation theories with respect to some associated ideal models. In this Letter, a new theory that combines…
Quantifying the level of atomic disorder within materials is critical to understanding how evolving local structural environments dictate performance and durability. Here, we leverage graph neural networks to define a physically…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
We employ systematic calculations based on density functional theory to model the reflectivity of CaS and MgS in the infrared region. We show that in addition to the modeling using the harmonic approximation, an accurate spectral…
The quantum measurement incompatibility is a distinctive feature of quantum mechanics. We investigate the incompatibility of a set of general measurements and classify the incompatibility by the hierarchy of compatibilities of its subsets.…
We consider scenarios where the dynamics of a quantum system are partially determined by prior local measurements of some interacting environmental degrees of freedom. The resulting effective system dynamics are described by a disordered…
The partition function of an oscillator disturbed by a set of electron particle paths has been computed by a path integral method which permits to evaluate at any temperature the relevant cumulant terms in the series expansion. The time…
In this paper an asymptotic homogenization method for the analysis of composite materials with periodic microstructure in presence of thermodiffusion is described. Appropriate down-scaling relations correlating the microscopic fields to the…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
The hardness of materials plays an important role in material design. There are numerous experimental methods to measure the hardness of materials, but theoretical prediction of hardness is challenging. By investigating the correlation…
Matter-wave interferometry with solids is highly susceptible to minute fluctuations of environmental fields, including gravitational effects from distant sources. Hence, experiments require a degree of shielding that is extraordinarily…
Nanostructured surfaces usually exhibit complicated morphologies that cannot be described in terms of Euclidean geometry. Simultaneously, they do not constitute fully random noise fields to be characterized by simple stochastics and…
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symmetry of the atomic structure. The answer proposed in this…
The result of a physical measurement depends on the timescale of the experimental probe. In solid-state systems, this simple quantum mechanical principle has far-reaching consequences: the interplay of several degrees of freedom close to…
We compare the harmonic and anharmonic properties of the vibrational modes in 3-dimensional jammed packings of frictionless spheres interacting via repulsive, finite range potentials. A crossover frequency is apparent in the density of…