Related papers: Discovery of enhanced lattice dynamics in a single…
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…
Metal halides perovskites (MHPs) are attracting considerable interest for optoelectronic applications, with Cs$_2$AgBiBr$_6$ one of the main contenders among lead-free systems. Cs$_2$AgBiBr$_6$ crystallizes in a nominally double-perovskite…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
Two-dimensional (2D) organic-inorganic hybrid perovskites have been intensively explored for recent years, due to their tunable band gaps and exciton binding energies, and increased stability with respect to three-dimensional (3D) hybrid…
Using inverse statistical-mechanical optimization techniques, we have discovered isotropic pair interaction potentials with strongly repulsive cores that cause the tetrahedrally coordinated diamond and wurtzite lattices to stabilize, as…
We describe a technique for solving the combined collisionless Boltzmann and Poisson equations in a discretised, or lattice, phase space. The time and the positions and velocities of `particles' take on integer values, and the forces are…
We introduce a microscopic model which unravels the physical mechanisms responsible for the observed phase diagram of the $R$VO$_3$ perovskites. It reveals a nontrivial interplay between superexchange, the orbital-lattice coupling due to…
We examine how disordering joint position influences the linear elastic behavior of lattice materials via numerical simulations in two-dimensional beam networks. Three distinct initial crystalline geometries are selected as representative…
An optical lattice is a periodic light crystal constructed from the standing-wave interference patterns of laser beams. It can be used to store and manipulate quantum degenerate atoms and is an ideal platform for the quantum simulation of…
Recently we proposed that defect tolerance in the hybrid perovskites is due to their characteristic low-frequency lattice phonon modes that decrease the non-adiabatic coupling and weaken the overlap between the free carrier and defect…
We consider a realistic model, i.e., ultracold atoms in a driven optical lattice, to realize phase space crystals [Phys. Rev. Lett. 111, 205303 (2013)]. The corresponding lattice structure in phase space is more complex and contains rich…
In solids, the response of the lattice to photo-excitation is often described by the inertial evolution on an impulsively modified potential energy surface which leads to coherent motion. However, it remains unknown if vibrational coherence…
We investigate the dynamic behavior of lattices with disorder introduced through non-local network connections. Inspired by the Watts-Strogatz small-world model, we employ a single parameter to determine the probability of local connections…
Local symmetry breaking in complex materials is emerging as an important contributor to materials properties but is inherently difficult to study. Here we follow up an earlier structural observation of such a local symmetry broken phase in…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
Here we develop a microscopic approach aimed at the description of a suite of physical effects related to carrier transport in, and the optical properties of, halide perovskites. Our theory is based on the description of the nuclear…
The coupled nonequilibrium dynamics of electrons and phonons in monolayer MoS2 is investigated by combining first-principles calculations of the electron-phonon and phonon-phonon interaction with the time-dependent Boltzmann equation.…
Periodic band structures are a hallmark phenomenon of condensed matter physics. While often imposed by external potentials, periodicity can also arise through the interplay of couplings that are not necessarily spatially periodic on their…
Phase segregation is a critical phenomenon that influences the stability and performance of mixed halide perovskite based opto-electronic devices. In addition to the underlying physical mechanisms, the spatial pattern and randomness…