Andreas Hermann, Edinburgh


I am a Reader in the School of Physics and Astronomy at the University of Edinburgh. My research is in the field of computational materials science: using first-principles, parameter-free computing methods to predict and understand properties of materials - such as their stability, elastic, electronic, and optical attributes.

As member of the Centre for Science at Extreme Conditions, a part of my research focuses on the occurrence of new, interesting phases of various materials under conditions of extreme compression and high temperatures.

About Me


Office 2604

School of Physics and Astronomy

James Clerk Maxwell Building

Peter Guthrie Tait Road

The University of Edinburgh

Edinburgh, EH9 3FD

Phone +44 131 650 5824


Join the group

Students interested to join the group for a PhD are always welcome. Research projects can be found on the School’s web pages, together with information on the application process.

Potential undergraduate research projects are listed on the School’s wiki page (requires login).

Special Issue

I am currently guest-editing a special issue of the open-access journal Crystals, on ‘First-principles Prediction of Structures and Properties in Crystals’ and encourage you to submit a manuscript (submission deadline is 30 June 2019).


05/2019: Hydrocarbons under pressure

The chemical response of hydrocarbons to compression is extraordinarily complex. In a wide-ranging computational survey of all known (and some new) hydrocarbon phases, Lewis Conway has put together the most complete phase diagram of hydrocarbons as function of composition, pressure, and temperature. The paper has been published in Geosciences. As corollary, we find the most hydrogen-rich hydrocarbon phase, with 20 wt-% releasable hydrogen stored in a methane matrix!

05/2019: Hydrogen mixes with ammonia

Compressed mixtures of small molecules make up the mantles of icy planets. Our computational survey investigating hydrogen-ammonia mixtures, coordinated by Quan Li, has appeared in Journal of Physical Chemistry Letters. From crystal structure prediction to electronic topology analyses, we show that (NH3)(H2)2 can be stabilized at relatively low pressure and benefits from unusual N-H⁃⁃⁃H- hydrogen bonding. See report on ChemistryWorld.

04/2019: Chain melting in PNAS and in the news

Nice work headlined by Victor Naden Robinson and Hongxiang Zong appeared in Proceedings of the National Academy of Sciences, on verifying the thermodynamic stability of the “chain melted” state found in compressed and heated potassium. The consequence is a state of matter that is part solid and part liquid on the atomic scale. Our paper is accompanied by a commentary in PNAS. For accessible main stream media reports of this work, see e.g. National Geographic, CNN, Scientific American,, or the very concise version on Stephen Colbert’s Late Show.

03/2019: Synthesis of metastable phases through dynamic compression and release

Upon release from shock compression, the metal bismuth can form a metastable phase (the tetragonal beta-Sn structure) that is not seen in equilibrium conditions. Our experimentally driven paper, headlined by Martin Gorman, appeared in Applied Physics Letters and was selected as Editor’s Pick by the publisher.

02/2019: Coinage metal nitride under pressure

Our report on the first pressure- (and temperature-) induced reaction of the coinage metal copper with nitrogen, appeared in J. Phys. Chem. Lett. Jack Binns headlined the work and our calculations helped identify the structure of the newly synthesised copper diazenide compound.

12/2018: Novel ammonia-water phases under pressure

A large body of work, from structure searching to topological analyses, went into our study on the ammonia-water system under pressure, as just published in J. Chem. Phys. Victor Naden Robinson chiefly produced the results, which suggest ammonia-rich compounds should be more stable at high-pressure conditions than others.