On the prediction of band gaps from hybrid functional theory

J. Muscat, A. Wander, N. M. Harrison

Chemical Physics Letters

Spectral TheoryEngineeringGeneralized FunctionPhysicsApproximation Theory +4

The hardest known oxide

Leonid Dubrovinsky, Natalia Dubrovinskaia, Varghese Swamy, +5

Nature

Materials ScienceMaterials EngineeringEngineeringOxidation ResistanceOxide Electronics +2

Density-functional theory studies of pyrite FeS2() and () surfaces

Andrew Hung, J. Muscat, Irene Yarovsky, +1

Surface Science

Materials ScienceFerromagnetismEngineeringNatural SciencesSurface Science +5

Structure and properties of ilmenite from first principles

Nick Wilson, J. Muscat, Donald Mkhonto, +2

Physical Review B

Magnetic PropertiesEngineeringElectron StructureComputational ChemistryChemistry +18

The influence of soft vibrational modes on our understanding of oxide surface structure

N. M. Harrison, Xinchen Wang, J. Muscat, +1

Faraday Discussions

EngineeringOxide Surface StructureMinimum Energy ConfigurationFirst Principles CalculationsElectronic Structure +16

Density-functional theory studies of pyrite FeS2 () and () surfaces

Andrew Hung, J. Muscat, Irene Yarovsky, +1

Surface Science

Materials ScienceSurface CharacterizationFerromagnetismEngineeringNatural Sciences +8

Simulation of low index rutile surfaces with a transferable variable-charge Ti–O interatomic potential and comparison with ab initio results

Varghese Swamy, J. Muscat, Julian D. Gale, +1

Surface Science

Materials ScienceSurface CharacterizationEngineeringPhysicsSurface Analysis +5

Ab initio simulation of molecular processes on oxide surfaces

Philip J. D. Lindan, J. Muscat, Simon Bates, +2

Faraday Discussions

Chemical EngineeringEngineeringSpin PolarisationPhysicsSurface Chemistry +13

First-principles study of metallic iron interfaces

Andrew Hung, Irene Yarovsky, J. Muscat, +3

Surface Science

Materials ScienceMagnetismEngineeringCorrosionSurface Science +5

The physical and electronic structure of the rutile (001) surface

J. Muscat, N. M. Harrison

Surface Science

Materials ScienceSurface CharacterizationEngineeringPhysicsSurface Analysis +6