122 citations · 759 across the 18 of their papers we have counts for
18 papers
Low-dimensional metal-organic magnets as a route towards the S=2 Haldane phase
Jem Pitcairn, Andrea Iliceto, Laura Cañadillas-Delgado +7
Metal-organic magnets (MOMs), modular magnetic materials where metal atoms are connected by organic linkers, are promising candidates for next-generation quantum technologies. MOMs…
The importance of electronic correlations in exploring the exotic phase diagram of layered LiMnO
Hrishit Banerjee, Clare P. Grey, Andrew J. Morris
Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered LiMnO as a function of , the state of charge. Constructing real-spac…
Finite Temperature Effects on the X-ray Absorption Spectra of Crystalline Aluminas from First Principles
Angela F. Harper, Bartomeu Monserrat, Andrew J. Morris
By including phonon-assisted transitions within plane-wave DFT methods for calculating the X-ray absorption spectrum (XAS) we obtain the Al K-edge XAS at 300 K for two AlO…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries
Angela F. Harper, Matthew L. Evans, Andrew J. Morris
Using first principles structure searching with density-functional theory (DFT) we identify a novel phase of CuP and two low-lying metastable structures, an $I\bar…
Cation Disorder and Lithium Insertion Mechanism of Wadsley--Roth Crystallographic Shear Phases
Can P. Koçer, Kent J. Griffith, Clare P. Grey +1
Wadsley--Roth crystallographic shear phases form a family of compounds that have attracted attention due to their excellent performance as lithium-ion battery electrodes. The compl…