Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "ab initio"
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Critical review on experimental and theoretical studies of elastic properties of wurtzite-structured ZnO nanowires
(De Gruyter, 2023)In this critical review, we call attention to a widespread problem related to the vast disagreement in elastic moduli values reported by different authors for nanostructures made of the same material. As a particular ... -
First Principles Calculations of Hydrogen Evolution Reaction and Proton Migration on Stepped Surfaces of SrTiO3
(Wiley, 2023)Recent research suggests that photocatalytic activity toward water splitting of strontium titanate SrTiO3 (STO) is enhanced by creating multifaceted nanoparticles. To better understand the source of this activity, a ... -
Structural and electronic properties of β-NaYF4 and β-NaYF4:Ce3+
(Elsevier B.V., 2020)In this work, the density functional theory approach with linear combination of atomic orbitals (LCAO) as implemented in the CRYSTAL17 computer code is applied to hexagonal β-NaYF4, located in three possible space groups ...