86 citations · 230 across the 5 of their papers we have counts for
5 papers
Effects of Strain and Film Thickness on the Stability of the Rhombohedral Phase of HfO2
Yuke Zhang, Qiong Yang, Lingling Tao +2
The discovery of ferroelectric polarization in HfO2-based ultrathin films has spawned a lot of interest due to their potential applications in data storage. Recently, a new R3m rho…
The effect of intrinsic point defects on ferroelectric polarization behavior of SrTiO
Konstantin Klyukin, Vitaly Alexandrov
The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO on ferroelectric polarization and switching mechanism is investigated by means…
Structure, hydrolysis and diffusion of aqueous vanadium ions from Car-Parrinello molecular dynamics
Zhen Jiang, Konstantin Klyukin, Vitaly Alexandrov
A molecular level understanding of the properties of electroactive vanadium species in aqueous solution is crucial for enhancing the performance of vanadium redox flow batteries (R…
First-principles computational study of defect clustering in solid solutions of ThO with trivalent oxides
Vitaly Alexandrov, Niels Gronbech-Jensen, Alexandra Navrotsky +1
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic…
First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study
Vitaly Alexandrov, Sergei Piskunov, Yuri F. Zhukovskii +2
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study th…