204 citations · 978 across the 32 of their papers we have counts for
32 papers
Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites
Liz Camayo-Gutierrez, Javiera Ubeda, Ana L. Montero-Alejo +2
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,…
Discovery and recovery of crystalline materials with property-conditioned transformers
Cyprien Bone, Matthew Walker, Bradley A. A. Martin +6
Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing…
Inversion of the impedance response towards physical parameter extraction using interpretable machine learning
Mahmoud Nabil, Isel Grau-García, Ricardo Grau-Crespo +2
Interpreting the impedance response of perovskite solar cells (PSCs) is challenging due to the complex coupling of ionic and electronic motion. While drift-diffusion (DD) modelling…
Theoretical investigation of the lattice thermal conductivities of II-IV-V2 pnictide semiconductors
Victor Posligua, Jose J. Plata, Antonio M. Márquez +2
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their latt…
Crystal Structure Generation with Autoregressive Large Language Modeling
Luis M. Antunes, Keith T. Butler, Ricardo Grau-Crespo
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 an…
Hydrogen bonds in lead halide perovskites: insights from ab initio molecular dynamics
Alejandro Garrote-Márquez, Lucas Lodeiro, Rahul Suresh +3
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 pr…
Predicting Thermoelectric Transport Properties from Composition with Attention-based Deep Learning
Luis M. Antunes, Keith T. Butler, Ricardo Grau-Crespo
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 to…
Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning
Pablo Sánchez-Palencia, Said Hamad, Pablo Palacios +2
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 pr…
Co-substituted BiFeO3: electronic, ferroelectric, and thermodynamic properties from first principles
Shivani Grover, Keith T. Butler, Umesh V Waghmare +1
Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the…
Mixed-anion mixed-cation perovskite (FAPbI)(MAPbBr): an ab-initio molecular dynamics study
Eduardo Menéndez-Proupin, Shivani Grover, Ana L. Montero-Alejo +3
Mixed-anion mixed-cation perovskites with (FAPbI)(MAPbBr) composition have allowed record efficiencies in photovoltaic solar cells, but their atomic-scale behav…
Distributed Representations of Atoms and Materials for Machine Learning
Luis M. Antunes, Ricardo Grau-Crespo, Keith T. Butler
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 repres…
Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks
Victor Posligua, Dimpy Pandya, Alex Aziz +4
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…
Mixing thermodynamics and photocatalytic properties of GaP-ZnS solid solutions
Joel Shenoy, Judy N. Hart, Ricardo Grau-Crespo +2
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy…
Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
Thomas A. Mellan, Alex Aziz, Yi Xia +2
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our p…
The origin of the vanadium dioxide transition entropy
Thomas Ambrose Mellan, Hao Wang, Udo Schwingenschlögl +1
The reversible metal-insulator transition in VO at K has been closely scrutinized yet its thermodynamic origin remains ambiguous. We discuss the origin…
Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis
Jorge Ontaneda, Anjali Singh, Umesh V. Waghmare +1
Monolayers of hexagonal boron nitride (h-BN) can in principle be identified by a Raman signature, consisting of an upshift in the frequency of the E2g vibrational mode with respect…
Crystal structure of cobalt hydroxide carbonate CoCO(OH): density functional theory and X-ray diffraction investigation
Jorge González-López, Jeremy K. Cockcroft, Ángeles Fernández-González +2
We have investigated the structure of CoCO(OH) using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synt…
Electron and phonon transport in shandite-structured NiSnS
Alex Aziz, Panagiotis Mangelis, Paz Vaqueiro +2
The shandite family of solids, with hexagonal structure and composition A3M2X2 (A = Ni,Co,Rh,Pd; M = Pb,In,Sn,Tl; X = S,Se), has attracted recent research attention due to promisin…
The symmetry-adapted configurational ensemble approach to the computer simulation of site-disordered solids
Ricardo Grau-Crespo, Said Hamad
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples a…
Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis
Said Hamad, Norge C. Hernandez, Alex G. Aziz +3
Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecul…
Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation
Sharmila N. Shirodkar, Umesh V. Waghmare, Timothy S. Fisher +1
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent ex…
First-principles study of the inversion thermodynamics and electronic structure of Fe (thio)spinels ( Cr, Mn, Co, Ni; O, S)
David Santos-Carballal, Alberto Roldan, Ricardo Grau-Crespo +1
Fe spinels, where is a transition metal and is oxygen or sulfur, are candidate materials for spin filters, one of the key devices in spintronics. We present here a…
The importance of anisotropic Coulomb interaction in LaMnO
Thomas A. Mellan, Furio Cora, Ricardo Grau-Crespo +1
In low-temperature anti-ferromagnetic LaMnO, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density…
Adsorption of organic molecules at the TiO2(110) surface: the effect of van der Waals interactions
Marcus Tillotson, Peter Brett, Roger A. Bennett +1
Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculation…