224 citations · 1.1k across the 27 of their papers we have counts for
19 papers · 1 filter
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS
Yiming Pan, Patrick-Nigel Hildebrandt, Daniela Zahn +5
Electron-phonon coupling is central to many condensed matter phenomena. Harnessing these effects for novel material functionality in materials always involves non-equilibrium elect…
Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
Jingkai Quan, Min-Ye Zhang, Nikita Rybin +5
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state phys…
Electron Mobilities in SrTiO and KTaO: Role of Phonon Anharmonicity, Mass Renormalization and Disorder
Luigi Ranalli, Carla Verdi, Marios Zacharias +3
Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consisten…
Exciton-phonon Coupling Controls Exciton-polaron Formation and Hot Carrier Relaxation in Rigid Dion-Jacobson Type Two-Dimensional Perovskites
Somnath Biswas, Fatimah Alowa, Ruyan Zhao +5
The efficiency of two-dimensional Dion-Jacobson-type materials relies on the complex interplay between electronic and lattice dynamics; however, questions remain about the function…
Electron-phonon physics from first principles using the EPW code
Hyungjun Lee, Samuel Poncé, Kyle Bushick +13
EPW is an open-source software for calculations of electron-phonon interactions and related materials properties. The code combines density functional perturba…
Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites
Marios Zacharias, George Volonakis, Feliciano Giustino +1
Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskite physics, inducing various phenomena observed in scattering and spectroscopy experiments. Several of the…
Anharmonic lattice dynamics via the special displacement method
Marios Zacharias, George Volonakis, Feliciano Giustino +1
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 approa…
Quantum theory of light-driven coherent lattice dynamics
Fabio Caruso, Marios Zacharias
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of…
Direct view of phonon dynamics in atomically thin MoS
Tristan L. Britt, Qiuyang Li, Laurent P. René de Cotret +7
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D)…
Quantum Confinement of Electron-Phonon Coupling in Graphene Quantum Dots
Marios Zacharias, Pantelis C. Kelires
On the basis of first-principles calculations and the special displacement method, we demonstrate the quantum confinement scaling law of the phonon-induced gap renormalization of g…
Multi-phonon diffuse scattering in solids from first-principles: Application to layered crystals and 2D materials
Marios Zacharias, Hélène Seiler, Fabio Caruso +4
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full mome…
Temperature-dependent electronic ground state charge transfer in van der Waals heterostructures
Soohyung Park, Haiyuan Wang, Thorsten Schultz +15
Electronic charge rearrangement between components of a heterostructure is the fundamental principle to reach the electronic ground state. It is acknowledged that the density of st…
Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids
Marios Zacharias, Hélène Seiler, Fabio Caruso +4
Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitativ…
Temperature dependence of the optical properties of silicon nanocrystals
Marios Zacharias, Pantelis C. Kelires
Silicon nanocrystals (SiNCs) have been under active investigation in the last decades and have been considered as a promising candidate for many optoelectronic applications includi…
Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures
Marios Zacharias, Matthias Scheffler, Christian Carbogno
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formali…
Theory of the special displacement method for electronic structure calculations at finite temperature
Marios Zacharias, Feliciano Giustino
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed conside…
One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization
Marios Zacharias, Feliciano Giustino
Recently, Zacharias et al [Phys. Rev. Lett. 115, 177401 (2015)] developed a new ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors…
Stochastic approach to phonon-assisted optical absorption
Marios Zacharias, Christopher E. Patrick, Feliciano Giustino
We develop a first-principles theory of phonon-assisted optical absorption in semiconductors and insulators which incorporates the temperature dependence of the electronic structur…