122 citations · 759 across the 18 of their papers we have counts for
15 papers · 1 filter
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…
First-Principles Study of Localised and Delocalised Electronic States in Crystallographic Shear Phases of Niobium Oxide
Can P. Koçer, Kent J. Griffith, Clare P. Grey +1
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as we…
Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated inside Ultra-Narrow, Single-Walled Carbon Nanotubes
Paulo V. C. Medeiros, Samuel Marks, Jamie M. Wynn +5
Extreme nanowires (ENs) represent the ultimate class of crystals: They are the smallest possible periodic materials. With atom-wide motifs repeated in one dimension (1D), they offe…
Encapsulated Nanowires: Boosting Electronic Transport in Carbon Nanotubes
Andrij Vasylenko, Jamie Wynn, Paulo Medeiros +3
The electrical conductivity of metallic carbon nanotubes (CNTs) quickly saturates with respect to bias voltage due to scattering from a large population of optical phonons. Decay o…
Structures and finite-temperature abundances of defects in InO-II from first-principles calculations
Jamie M. Wynn, Richard J. Needs, Andrew J. Morris
We have studied intrinsic defect complexes in InO using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict th…
study of phosphorus anodes for lithium and sodium-ion batteries
Martin Mayo, Kent J. Griffith, Chris J. Pickard +1
Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure pr…
Thermodynamically stable lithium silicides and germanides from density-functional theory calculations
Andrew J. Morris, C. P. Grey, C. J Pickard
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technolog…
Lithiation of silicon via lithium Zintl-defect complexes
Andrew J. Morris, R. J. Needs, Elodie Salager +2
An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows…
An ab initio study of intrinsic defects in zirconolite
Jack Mulroue, Andrew J. Morris, Dorothy M. Duffy
Zirconolite, CaZrTi2O7, is a proposed ceramic for the use in disposal of highly active nuclear waste. Density functional theory (DFT) has been used, in conjunction with a random se…
Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction
Andrew J. Morris, C. P. Grey, R. J. Needs +1
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting…
Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches
Andrew J. Morris, Chris J. Pickard, R. J. Needs
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Search…
Hydrogen/silicon complexes in silicon from computational searches
Andrew J. Morris, Chris J. Pickard, R. J. Needs
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We sea…