Zobrazeno 1 - 10
of 320
pro vyhledávání: '"Grau-Crespo, Ricardo"'
Autor:
Posligua, Victor, Plata, Jose J., Márquez, Antonio M., Sanz, Javier Fdez, Grau-Crespo, Ricardo
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too high. Gaining
Externí odkaz:
http://arxiv.org/abs/2309.04360
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for the discove
Externí odkaz:
http://arxiv.org/abs/2307.04340
Autor:
Garrote-Márquez, Alejandro, Lodeiro, Lucas, Suresh, Rahul, Hernández, Norge Cruz, Grau-Crespo, Ricardo, Menéndez-Proupin, Eduardo
Publikováno v:
J. Phys. Chem. C (2023)
Hydrogen bonds (HBs) play an important role in the rotational dynamics of organic cations in hybrid organic/inorganic halide perovskites, affecting the structural and electronic properties of the perovskites. However, the properties and even the exis
Externí odkaz:
http://arxiv.org/abs/2303.16978
Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To enable deploy
Externí odkaz:
http://arxiv.org/abs/2212.06444
Autor:
Sánchez-Palencia, Pablo, Hamad, Said, Palacios, Pablo, Grau-Crespo, Ricardo, Butler, Keith T.
Ab initio prediction of the variation of properties in the configurational space of solid solutions is computationally very demanding. We present an approach to accelerate these predictions via a combination of density functional theory and machine l
Externí odkaz:
http://arxiv.org/abs/2205.10084
Co-substituted BiFeO3: electronic, ferroelectric, and thermodynamic properties from first principles
Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the separation of photogenerated carriers. With the motivation of finding
Externí odkaz:
http://arxiv.org/abs/2201.11161
Autor:
Menéndez-Proupin, Eduardo, Grover, Shivani, Montero-Alejo, Ana L., Midgley, Scott D., Butler, Keith T., Grau-Crespo, Ricardo
Publikováno v:
Journal of Materials Chemistry A, 2022
Mixed-anion mixed-cation perovskites with (FAPbI$_3$)$_{1-x}$(MAPbBr$_3$)$_x$ composition have allowed record efficiencies in photovoltaic solar cells, but their atomic-scale behaviour is not well understood yet, in part because their theoretical mod
Externí odkaz:
http://arxiv.org/abs/2112.09795
The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We derive distrib
Externí odkaz:
http://arxiv.org/abs/2107.14664
Autor:
Posligua, Victor, Pandya, Dimpy, Aziz, Alex, Rivera, Miguel, Crespo-Otero, Rachel, Hamad, Said, Grau-Crespo, Ricardo
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of two-dimensi
Externí odkaz:
http://arxiv.org/abs/2011.06956
Publikováno v:
Journal of Chemical Physics; 1/7/2024, Vol. 160 Issue 1, p1-12, 12p