The Computational Materials Physics group uses computer simulations to study the properties of materials. By applying methods ranging from electronic structure calculations to classical molecular dynamics, they study liquids, colloids, and atomic or molecular crystals under different temperature and pressure conditions, both in and away from equilibrium.

Computational Materials Physics at the University of Edinburgh

Items in this Collection

  • MD simulations Phase IV-V H2 

    Magdau, Ioan-Bogdan; Borgulya, Balint; Tyson, Benjamin
    Data supporting the thesis "Theoretical investigation of solid hydrogen and deuterium" Magdau, Ioan-Bogdan (2016) [PhD thesis].
  • On the chain-melted phase of matter 

    Hermann, Andreas; Naden Robinson, Victor; Woolman, Gavin; Zong, Hongxiang
    Various single elements form incommensurate crystal structures under pressure, where a zeolite-type “host” sublattice surrounds a “guest” sublattice comprising 1D chains of atoms. On “chain melting,” diffraction peaks from ...
  • Interacting Particles in 1D and 2D 

    Hellier, Joshua
    Codes for Joshua Hellier's PhD thesis "On Interacting Particles in 1D and 2D" (Python). Related to .
  • Novel phases in ammonia-water mixtures under pressure 

    Hermann, Andreas
    While ammonia and water readily form hydrogen-bonded molecular mixtures at ambient conditions, their miscibility under pressure is not well understood, yet crucial e.g. to model the interior of icy planets. We report here ...
  • Unusually complex phase of dense nitrogen at extreme conditions 

    Martinez-Canales, Miguel
    This dataset contains DFT enthalpies (PBE and PBE+TS), Raman spectra and AIRSS search generators supporting the paper “Unusually Complex Phase of Dense Nitrogen at Extreme Conditions” published in Nature Communications.
  • Stability of Hydrogen Hydrates from Second-Order Møller-Plesset Perturbation Theory 

    Hermann, Andreas
    The formation of gas hydrates and clathrates critically depends on the interaction between the host water network and the guest gas species. Density functional calculations can struggle to quantitatively capture these ...
  • Critical mode and band-gap-controlled bipolar thermoelectric properties of SnSe 

    Loa, Ingo; Bos, Jan-Willem G.; Popuri, Srinivasa R.; Fortes, A. Dominic
    From the related article: The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure ...
  • Raw DFT data for "Post-aragonite phases of CaCO3 at lower mantle pressures" 

    Pickard, Chris J.; Martinez-Canales, Miguel
    This dataset contains DFT enthalpies and phonon spectra, computed with PBEsol, that together produce the theoretical static, and P-T quasiharmonic phase diagrams seen in the paper "Post-aragonite phases of CaCO3 at lower ...
  • Dirac cones in two-dimensional borane 

    Martinez-Canales, Miguel; Galeev, Timur; Boldyrev, Alexander; Pickard, Chris
    We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is ...
  • Stacking characteristics of close packed materials 

    Loach, Christian H; Ackland, Graeme J
    It is shown that the enthalpy of any close packed structure for a given element can be characterized as a linear expansion in a set of continuous variables α_n, which describe the stacking configuration. This enables us ...
  • Stabilization of ammonia-rich hydrate inside icy planets 

    Hermann, Andreas; Naden-Robinson, Victor
    The interior structure of the giant ice planets Uranus and Neptune, but also of newly discovered exoplanets, is loosely constrained, because limited observational data can be satisfied with various interior models. Although ...
  • Quantum and isotope effects in lithium metal 

    Martinez-Canales, Miguel; Ackland, Graeme J; Loa, Ingo
    The crystal structure of elements at zero pressure and temperature is the most fundamental information in condensed matter physics. For decades it has been believed that lithium, the simplest metallic element, has a ...
  • Infrared peak splitting from phonon localization in solid hydrogen 

    Magdau, Ioan B; Ackland, Graeme J
    Dataset contain CASTEP input and output for calculations of localization of phonons in C2c hydrogen under pressure. Also contains codes written in the project to extend the lattice dynamics calculation to large disordered ...
  • High-pressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions 

    Hermann, Andreas
    We investigate the high-pressure phase diagram of the hydrous mineral brucite, Mg(OH)2, using structure search algorithms and ab initio simulations. We predict a new high-pressure phase stable at pressure and temperature ...
  • High-pressure phase transitions in rubidium and caesium hydroxides 

    Hermann, Andreas
    A computational investigation of the high-pressure phase sequence of the heaviest alkali hydroxides, RbOH and CsOH, shows that the phase diagram of both compounds is richer than hitherto thought. First-principles calculations ...
  • Pressure-induced localisation of the hydrogen-bond network in KOH-VI 

    Hermann, Andreas
    Using a combination of ab initio crystal structure prediction and neutron diffraction techniques, we have solved the full structure of KOH-VI at 7 GPa. Rather than being orthorhombic and proton-ordered as had previously ...
  • Computational phase diagrams of noble gas hydrates under pressure 

    Hermann, Andreas
    We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-Ih, ice-Ic, ice-II, and C0 interacting ...
  • Theory of high pressure hydrogen, made simple / AIRAPT 2015 data 

    Magdau, Ioan; Ackland, Graeme J
    We report molecular dynamics calculations for Phase I of hydrogen which show that all the phase transitions can be understood in a classical model with simple treatment of exchange-correlation. We present code for a simple ...