Computational Materials Physics
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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

Novel phases in ammoniawater mixtures under pressure
While ammonia and water readily form hydrogenbonded 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
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 SecondOrder MøllerPlesset Perturbation Theory
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 bandgapcontrolled bipolar thermoelectric properties of SnSe
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 "Postaragonite phases of CaCO3 at lower mantle pressures"
This dataset contains DFT enthalpies and phonon spectra, computed with PBEsol, that together produce the theoretical static, and PT quasiharmonic phase diagrams seen in the paper "Postaragonite phases of CaCO3 at lower ... 
Dirac cones in twodimensional borane
We introduce twodimensional borane, a singlelayered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, twodimensional borane is ... 
Stacking characteristics of close packed materials
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 ammoniarich hydrate inside icy planets
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
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
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 ... 
Highpressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions
We investigate the highpressure phase diagram of the hydrous mineral brucite, Mg(OH)2, using structure search algorithms and ab initio simulations. We predict a new highpressure phase stable at pressure and temperature ... 
Highpressure phase transitions in rubidium and caesium hydroxides
A computational investigation of the highpressure phase sequence of the heaviest alkali hydroxides, RbOH and CsOH, shows that the phase diagram of both compounds is richer than hitherto thought. Firstprinciples calculations ... 
Pressureinduced localisation of the hydrogenbond network in KOHVI
Using a combination of ab initio crystal structure prediction and neutron diffraction techniques, we have solved the full structure of KOHVI at 7 GPa. Rather than being orthorhombic and protonordered as had previously ... 
Computational phase diagrams of noble gas hydrates under pressure
We present results from a firstprinciples study on the stability of noble gaswater compounds in the pressure range 0100 kbar. Filledice structures based on the host water networks iceIh, iceIc, iceII, and C0 interacting ... 
Theory of high pressure hydrogen, made simple / AIRAPT 2015 data
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 exchangecorrelation. We present code for a simple ...