My research links Earth sciences with condensed matter physics, materials science, and high performance computing. In order to predict materials properties I apply computational methods, such as density functional theory and classical potentials. My results give a better understanding of planet-forming and technologically useful materials.
Specific interests are:
- Prediction of materials properties at high temperature and linked to this the calculation of the free energy.
- Transition-Metal Oxides with “strong correlations”. Many of these materials have either geological relevance (e.g. MgO) or appealing technological applicatioins in batteries for energy storage, magnetic materials or superconductors.
Adams, D. J. & Churakov, S. V. (2023). Classification of perovskite structural types with dynamical octahedral tilting. IUCrJ, 10 (link).
Adams, D. J., Wang, L., Steinle-Neumann, G., Passerone, D., & Churakov, S. V. (2021). Anharmonic effects on the dynamics of solid aluminium from ab initio simulations. Journal of Physics: Condensed Matter, 33(17), 175501.
Gonze, X., Jollet, F., Araujo, F. A., Adams, D., Amadon, B., Applencourt, T., … & Zwanziger, J. W. (2016). Recent developments in the ABINIT software package. Computer Physics Communications, 205, 106-131.
Adams, D. J. and Passerone, D. (2016) Insight into structural phase transitions from the decoupled anharmonic mode approximation, J. Phys. Cond. Matt, 28, 305401
Adams, D. J. (2016) Quantum mechanical theory diffusion in solids. An application to H in silicon and Li in LiFePO4, Solid State Ionics 290, p 116–120
Adams, D.J et. al (2014) Identifying Photoreaction Products in Cinnamate-Based Photoalignment Materials, J. Phys. Chem. C, DOI: 10.1021/jp504765f
Adams, D. J. (2014) Battery Research Platform, hitech 3
Adams, D. J. et al (2012). Stable ferromagnetism and doping induced half-metallicity in asymmetric graphene nanoribbons, Phys. Rev. B 85, 245405
Adams, D. J. and Amadon, B. (2009). Study of the volume and spin collapse in orthoferrite LuFeO3 using LDA + U, Phys. Rev. B 79, 115114.
Adams, D. J. Temmerman, W.M. and Szotek, Z. (2009). First-principles study of the effect of Fe impurities in MgO at geophysically relevant pressures, arXiv:0904.2901v1
Adams D.J., Oganov A.R. (2006). Ab initio molecular dynamics study of CaSiO3 perovskite at P-T conditions of Earth’s lower mantle. Phys. Rev. B 74, art. 184106
Adams D.J., W. M. Temmerman und Z. Szotek (2009) First-principles study of the effect of Fe impurities in MgO at geophysically relevant pressures, arXiv:0904.2901 (April 2009)
Adams D.J. und Oganov A.R. (2006). Ab initio molecular dynamics study of CaSiO3 perovskite at P-T conditions of Earth’s lower mantle. Phys. Rev. B 74, 184106
Adams D.J. und Oganov A.R. Theory of minerals at extreme conditions: predictability of structures and properties in EMU Notes in Mineralogy vol.7 (“High-Pressure Behavior of Minerals”, Editor R. Miletich), p. 441-457.