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Materials Theory Group

 
Two Dimensional Ice from First Principles: Structures and Phase Transitions

Two Dimensional Ice from First Principles: Structures and Phase Transitions

5 October 2016

Scientists at UCL and Cambridge predict new two-dimensional ice structures on the basis of state-of-the-art computer simulations. A systematic computer simulation study has led to predictions about how water molecules freeze into a single layer of ice. These simulations, published in Physical Review Letters, reveal several...

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Reproducibility in density functional theory calculations of solids

Reproducibility in density functional theory calculations of solids

5 October 2016

A large scale community research collaboration, including Chris Pickard [1], has shown that widely used computer codes for first principles materials property prediction agree with each other. These computational tools all start from the same fundamental equations of quantum mechanics, however choices are made in the...

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Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material

Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material

5 October 2016

The field of two-dimensional materials has seen enormous growth since the discovery of graphene, largely driven by the promise of exotic electronic properties that can be exploited in novel applications. Unfortunately many of the two-dimensional materials studied thus far exhibit either large band gaps or high mobilities...

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Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system

5 October 2016

An international collaboration, including the University of Cambridge, has shown that quantum mechanical effects are central to the high temperature (up to 203K, -70 degrees Celsius) superconductivity that has been measured in hydrogen sulphide under extreme compression. Earlier results of the collaboration addressed the...

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Xenon oxides Xe2O5 and Xe3O2

Xenon oxides Xe2O5 and Xe3O2

5 October 2016

Under normal conditions the noble gases, helium, neon and the heavier argon, krypton, xenon and radon, are unreactive. One of the enduring geochemical mysteries is the apparent lack of xenon in the Earth's crust and atmosphere. It has long been speculated that xenon might be locked up in compounds under extreme compression...

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