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Reproducibility in density functional theory calculations of solids
A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know whichExpand
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A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
Two hydrogen-rich materials, H$_3$S and LaH$_{10}$, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the solution of theExpand
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Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride
The discovery of superconductivity at 200 kelvin in the hydrogen sulfide system at high pressures 1 demonstrated the potential of hydrogen-rich materials as high-temperature superconductors. RecentExpand
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Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
We present state-of-the-art first-principle calculations of the electronic and optical properties of silicon allotropes with interesting characteristics for applications in thin-film solar cells.Expand
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Ab initio Eliashberg Theory: Making Genuine Predictions of Superconducting Features
We present an application of Eliashberg theory of superconductivity to study a set of novel superconducting systems with a wide range of structural and chemical properties. The set includes threeExpand
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Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. TheExpand
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Computational Screening of Useful Hole–Electron Dopants in SnO2
Doped tin dioxide (SnO2) is an important semiconductor that is already used in diverse applications. However, to determine the entire potential of this material in more advanced applications ofExpand
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Emergence of superconductivity in doped H2O ice at high pressure
We investigate the possibility of achieving high-temperature superconductivity in hydrides under pressure by inducing metallization of otherwise insulating phases through doping, a path previouslyExpand
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Prediction of a novel monoclinic carbon allotrope
A novel allotrope of carbon with P2/m symmetry was identified during an ab initio minima-hopping structural search which we call M10-carbon. This structure is predicted to be more stable thanExpand
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Crystal Structure of Cold Compressed Graphite
: Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we referExpand
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