99 citations · 272 across the 14 of their papers we have counts for
6 papers · 1 filter
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Benjamin Xu Shi, Venkat Kapil, Andrea Zen +3
The O vacancy (Ov) formation energy, , is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catal…
Structural and electronic properties of solid molecular hydrogen from many-electron theories
Ke Liao, Tong Shen, Xin-Zheng Li +2
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The at…
The color center singlet state of oxygen vacancies in TiO
Ji Chen, Nikolay A. Bogdanov, Denis Usvyat +3
Oxygen vacancies are ubiquitous in TiO and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vac…
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
Ke Liao, Xin-Zheng Li, Ali Alavi +1
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planeta…
Small polarons and the Janus nature of
Ji Chen, Christopher Penschke, Ali Alavi +1
Polarons are ubiquitous in many semiconductors and have been linked with conductivity and optical response of materials for photovoltaics and heterogeneous catalysis, yet how surfa…
Equilibrium and adhesion of Nb/sapphire: the effect of oxygen partial pressure
Iskander G. Batirev, Ali Alavi, Michael W. Finnis
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation…