2 papers
cond-mat.mtrl-sci2024
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…
cond-mat.mtrl-sci2022
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…