182 citations · 785 across the 14 of their papers we have counts for
8 papers · 1 filter
Anisotropy in Antiferromagnets
K O'Grady, J Sinclair, K Elphick +4
Due to the advent of antiferromagnetic (AF) spintronics there is a burgeoning interest in AF materials for a wide range of potential and actual applications. Generally, AFs are cha…
Auxiliary density functionals: a new class of methods for efficient, stable density functional theory calculations
P. J. Hasnip, M. I. J. Probert
A new class of methods is introduced for solving the Kohn-Sham equations of density functional theory, based on constructing a mapping dynamically between the Kohn-Sham system and…
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
Xin-Zheng Li, Brent Walker, Matthew I. J. Probert +3
A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydro…
Quantum simulation of low-temperature metallic liquid hydrogen
Ji Chen, Xin-Zheng Li, Qianfan Zhang +5
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist a…
An Improved Real--Space Genetic Algorithm for Crystal Structure and Polymorph Prediction
N. L. Abraham, M. I. J. Probert
Existing Genetic Algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improv…
Quantitative LEED I-V and ab initio study of the Si(111)-3x2-Sm surface structure and the missing half order spots in the 3x1 diffraction pattern
C. Eames, M. I. J. Probert, S. P. Tear
We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm s…
STM and ab initio study of holmium nanowires on a Ge(111) Surface
C. Eames, C. Bonet, E. W. Perkins +2
A nanorod structure has been observed on the Ho/Ge(111) surface using scanning tunneling microscopy (STM). The rods do not require patterning of the surface or defects such as step…
Improving the convergence of defect calculations in supercells - an ab initio study of the neutral silicon vacancy
M. I. J. Probert, M. C. Payne
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a pr…