Hardness, one key property of hard coatings, is proportional to shear modulus, which can be
predicted using density functional theory (DFT). Besides considering hardness, a design …

Co-based oxides are suitable electrode materials for the electrocatalytic oxygen evolution
reaction (OER) with promising activity and stability, in addition to being widely available and …

The structure and electrical activity of monatomic hydrogen defect centres are inferred from
the spectroscopy and charge-state transitions of muonium, the light pseudo-isotope of …

Prediction of transition metal oxide BO2 (B= Ti, V, etc.) polymorph energetic properties is
critical to tunable material design and identifying thermodynamically accessible structures …

We have performed systematic first-principles calculations on dicarbide,-nitride,-oxide, and-
boride of platinum and osmium with the fluorite structure. It is found that only Pt N 2, Os N 2 …

This contribution reports on the biosynthesis of quasi-monodisperse rutile Ruthenium (IV)
oxide nanoparticles with an average diameter of 2.15 nm using Aspalathus linearis natural …

We present ab initio calculations for atomic oxygen adsorption on Ir (111) for a wide range of
oxygen coverages, Θ, namely from 0.11 to 2.0 monolayers (ML), including subsurface …

Transition metal dioxides (BO2) exhibit a number of polymorphic structures with distinct
properties, but the isolation of different polymorphs for a given composition is carried out …

The structural, electronic and mechanical properties of ruthenium oxide (IV)(RuO2) in
various space groups have been calculated using full-potential linear muffin-tin orbital …

The systematic trends of electrionic structure and optical properties of rutile (P4 2/mnm) RuO
2 have been calculated by using the plane-wave norm-conserving pseudopotential density …