222 citations · 687 across the 9 of their papers we have counts for
9 papers
Modelling Silica using MACE-MP-0 Machine Learnt Interatomic Potentials
Jamal Abdul Nasir, Jingcheng Guan, Woongkyu Jee +4
Silica polymorphs and zeolites are fundamental to a wide range of industrial applications owing to their diverse structural characteristics, thermodynamic and mechanical stability…
Donor and Acceptor Characteristics of Native Point Defects in GaN
Zijuan Xie, Yu Sui, John Buckeridge +8
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood.…
Assignment of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN
Zijuan Xie, Yu Sui, John Buckeridge +3
Oxygen is the most common unintentional impurity found in GaN. We study the interaction between substitutional oxygen (ON) and the gallium vacancy (VGa) to form a point defect comp…
Electron counting in solids: oxidation states, partial charges and ionicity
Aron Walsh, Alexey A. Sokol, John Buckeridge +2
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial ch…
Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
Jonathan M. Skelton, Lee A. Burton, Stephen C. Parker +8
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-tem…
Antiferromagnetism at T > 500 K in the Layered Hexagonal Ruthenate SrRu2O6
C. I. Hiley, D. O. Scanlon, A. A. Sokol +9
We report an experimental and computational study of magnetic and electronic properties of the layered Ru(V) oxide SrRu2O6 (hexagonal, P-3 1m), which shows antiferromagnetic order…
Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals
J. Buckeridge, C. R. A. Catlow, D. O. Scanlon +6
We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes i…
Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
Daniel Berger, Andrew J. Logsdail, Harald Oberhofer +6
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this inte…
Microscopic Origins of Electron and Hole Stability in ZnO
C. Richard A. Catlow, Alexey A. Sokol, Aron Walsh
A novel and direct method is proposed to assess the doping limits of semiconducting materials. Applied to the case of ZnO, our first-principles calculations demonstrate that p-type…