Jin Zhang,1,* Artem R. Oganov,1,2,3,4,† Xinfeng Li,5 and Haiyang Niu1 1Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, USA 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 5 Nobel Street, Moscow 143026, Russia 3International Center for Materials ...

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basi...

The quest for new transition metal dichalcogenides (TMDs) with outstanding electronic properties operating under ambient conditions draws us to investigate the 1T-HfSe2 polytype hydrostatic pressure. Diamond anvil cell (DAC) devices coupled in situ synchrotron X-ray, Raman, and optical (VIS–NIR) absorption experiments along density functional theory (DFT)-based calculations prove that (i) bulk ...