Correction: Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping.

Correction for 'Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping' by Olga Arroyo-Gascón , , 2022, , 7151-7162, https://doi.org/10.1039/D1NR07120C.

First Principles Calculations on the Stoichiometric and Defective (101) Anatase Surface and Upon Hydrogen and HPc Adsorption: The Influence of Electronic Exchange and Correlation and of Basis Set Approximations.

Anatase TiO provides photoactivity with high chemical stability at a reasonable cost. Different methods have been used to enhance its photocatalytic activity by creating band gap states through the introduction of oxygen vacancies, hydrogen impurities, or the adorption of phthalocyanines, which are usually employed as organic dyes in dye-sensitized solar cells. Predicting how these interactions affect the electronic structure of anatase requires an efficient and robust theory.

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2.

The geometric, electronic, and magnetic properties of bulk chalcopyrite CuFeS2 have been investigated using hybrid-exchange density functional theory calculations. The results are compared with available theoretical and experimental data. The theoretical description of the bonding and electronic structure in CuFeS2 is analyzed in detail and compared to those computed for chalcocite (CuS2) and greigite (Fe3S4).

Diffraction of helium on MgO(100) surface calculated from first-principles.

In this work we simulate the diffraction peak intensities of He beams scattered on the MgO(100) surface from first principles. It turns out that diffraction peak intensities are extremely sensitive to the quality of the potential describing the He-MgO surface interaction. Achieving the required accuracy in first principles calculations is very challenging indeed.

Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison.

Second order Rayleigh Schrödinger perturbation theory is applied to calculate the correlation energy contribution to the London dispersion interaction to approximate the interaction of the He and Ne with the MgO(100) surface; single particle orbitals using either Hartree-Fock theory or hybrid-exchange density functional theory are used as the reference state.

An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interaction.

A practical and efficient method for exploiting second order Rayleigh-Schrödinger perturbation theory to approximate the correlation energy contribution to the London dispersion interaction is presented. The correlation energy is estimated as the Møller-Plesset contribution computed using single particle orbitals from hybrid exchange density functional theory as the reference state.