210 citations · 1.1k across the 15 of their papers we have counts for
9 papers · 1 filter
Temperature-dependent mechanical properties of ZrC and HfC from first principles
Jin Zhang, Jeffrey M. McMahon
In order to gain insight into the effect of elevated temperature on mechanical performance of ZrC and HfC, the temperature-dependent elastic constants of these two carbides have be…
The pseudopotential approach within density-functional theory: the case of atomic metallic hydrogen
Jin Zhang, Jeffrey M. McMahon
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional…
High-Temperature Superconductivity in the Ti--H System at High Pressures
Jin Zhang, Jeffrey M. McMahon, Artem R. Oganov +4
Search for stable high-pressure compounds in the Ti--H system reveals the existence of titanium hydrides with new stoichiometries, including Ibam-TiH, I4/m-TiH,…
On the possibility of metastable metallic hydrogen
Craig M. Tenney, Keeper L. Sharkey, Jeffrey M. McMahon
Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolu…
Benchmark of Exchange-Correlation Functionals for High Pressure Hydrogen using Quantum Monte Carlo
Raymond C. Clay, Jeremy B. McMinis, Jeffrey M. McMahon +3
The ab-initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density fun…
Towards a Predictive First-Principles Description of Solid Molecular Hydrogen with Density-Functional Theory
M. A. Morales, J. M. McMahon, C. Pierleoni +1
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the i…