Related papers: Electron-phonon couplings in polymorphous crystals
Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskite physics, inducing various phenomena observed in scattering and spectroscopy experiments. Several of these phenomena still lack interpretation from first-principles…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
Two-dimensional metal-halide perovskites are highly versatile for light-driven applications due to their exceptional variety in material composition, which can be exploited for tunability of mechanical and optoelectronic properties. The…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
Two-dimensional hybrid organic-inorganic metal halide perovskites offer enhanced stability for perovskite-based applications. Their crystal structure's soft and ionic nature gives rise to strong interactions between charge carriers and…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
Optically active defects often play a crucial role in governing the light emission as well as the electronic properties of materials. Moreover, defect-mediated states in the mid-gap region can trap electrons, thus opening a path for the…
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…
We show that when anharmonicity is added to the electron-phonon interaction it facilitates electron pairing in a localized state. Such localized state appears as singlet state of two electrons bound with the traveling local lattice soliton…
The electronic and electrical properties of crystalline organic semiconductors, such as the dispersions of the electronic bands and the dependence of charge-carrier mobility on temperature, are greatly impacted by the nonlocal…
A single electron in one dimensional lattice is considered within the framework of extended Holstein model at strong-coupling limit. Disordered density-displacement type electron-phonon interaction is proposed. Basic parameters of small…
We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of quantized dislocation, namely a "dislon". In contrast to previous work on dislons…
We investigate light-matter coupling in metallic crystals where plasmons coexist with phonons exhibiting large oscillator strength. We demonstrate theoretically that this coexistence can lead to strong light-matter interactions without…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
We explore a novel coupling mechanism of electrons with the transverse optical (TO) phonon branch in a regime when the TO mode becomes highly anharmonic and drives the ferroelectric phase transition. We show that this anharmonicity, which…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
Functional materials design normally focuses on structurally-ordered systems because disorder is considered detrimental to many important physical properties. Here we challenge this paradigm by showing that particular types of…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…