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7 papers · 2 filters
Local structural disorder in crystalline materials
Marios Zacharias, Jacky Even
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly a…
Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
Sreejith Pallikkara Chandrasekharan, Sofia Apergi, Chen Wei +6
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material.…
Roadmap for electronic structure, anharmonicity, and electron-phonon calculations in locally disordered inorganic and hybrid halide perovskites
Marios Zacharias, George Volonakis, Laurent Pedesseau +3
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 reali…
Electron-phonon couplings in polymorphous crystals
Marios Zacharias, George Volonakis, Laurent Pedesseau +3
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard the…
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…
Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials
Yuxuan Wang, Marios Zacharias, Xiao Zhang +4
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon c…