33 citations · 33 across the 4 of their papers we have counts for
4 papers
Structure prediction of stable sodium germanides at 0 and 10 GPa
James P. Darby, Angela F. Harper, Joseph R. Nelson +1
In this work we used random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-through…
Vibrational and thermal properties of amorphous alumina from first principles
Angela F. Harper, Kamil Iwanowski, William C. Witt +2
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in e…
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…
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…