218 citations · 649 across the 21 of their papers we have counts for
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Strong and Engineerable Optical Anisotropy in Easily Integrable Epitaxial SrO(SrTiO 3 ) N Ruddlesden--Popper Thin Layers
Mohamed Oussama Bounab, Clarisse Furgeaud, Sébastien Cueff +7
Optical anisotropy is a key property for numerous photonic devices. However, bulk anisotropic materials suitable for such applications remain relatively scarse and are often challe…
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…
Efficient absolute interface energy calculations for heterostructures: Synergy between localized basis sets and surface passivation techniques
Sreejith Pallikkara Chandrasekharan, Sofia Apergi, Charles Cornet +1
Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their…
Computational assessment of non-polar and polar GaP terminations for photoelectrochemical water splitting
Sofia Apergi, Sreejith Pallikkara Chandrasekharan, Charles Cornet +1
With photoelectrochemical water splitting being one of the most promising approaches for clean energy production and storage, the search for efficient photoelectrode materials is g…
Empirical approaches to Fröhlich excitonic polarons in polar semiconductors
Jacky Even, Simon Thebaud, Aseem Rajan Kshirsagar +4
The excitonic correlation between electron and hole and these carriers' interactions with underlying crystal lattice govern the opto-electronic response of semiconductors. The latt…
Flexible and Efficient Semi-Empirical DFTB Parameters for Electronic Structure Prediction of 3D, 2D Iodide Perovskites and Heterostructures
Junke Jiang, Tammo van der Heide, Simon Thébaud +11
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic…