Electronic structure ofCaCuO2from the B3LYP hybrid density functional

Abstract

The electronic structure of the infinite layer compound CaCuO 2 has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock ͑HF͒ exchange into the exchange-correlation energy separated the bands crossing Fermi energy to form an antiferromagnetic insulating ground state of charge transfer type. The elimination of the self-interaction through the HF exchange and the optimized correlation energy have significantly improved theoretical results. The theoretical energy gap and magnetic moment are in excellent agreement with the experiments. The ratio of intralayer to interlayer magnetic coupling constants and lattice parameters are also in good accordance with the experiments. Some characteristics of the electronic structure of insulating Sr 2 CuO 2 Cl 2 from angle-resolved photoemission experiments are observed in the band structure of CaCuO 2 .

Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

“…As is well-known, the B3LYP hybrid functional is the most widely used functional in geometry optimizations, especially for the sys- www.acsnano.org tems containing metal atoms. 53 The binding energies and the electrostatic potential fitting (ESP) charges were calculated by the pure PW91 functional, as reported previously. 29 It is worth mentioning that, to date, many works have shown that pure DFT functionals, such as PW91 and PBE, can often give good qualitative results in evaluating noncovalent interactions such as van der Waals (vdW) interactions in molecular complexes and in the solid state.…”

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

“…This is typically well described in the B3LYP approximation 31,32,[49][50][51] . The electronic interactions in Fe 3 S 4 can be mapped to that of a Hubbard-Anderson Hamiltonian of the form:…”

“…The BSs used for this work are all-electron BSs based on pre-existing ones from the literature. The BS for Cu was optimized by Doll and Harrison and used for their study of chlorine adsorption on the Cu(111) surface 25 Electronic exchange and correlation are approximated using the hybrid-exchange B3LYP functional 28,29 , which has previously shown to provide a reliable ground state description of geometric parameters, band structures, and electronic and magnetic properties in a range of strongly correlated (mainly transition metal oxides) materials [30][31][32][33][34][35][36][37] . It has also been reported that the B3LYP functional reproduces the band gap of a wide range of materials including, semiconductors, sulfides and semi-ionic, ionic and transition metal oxides 21,38,39 .…”

Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO

“…A number of hybrid functional studies on late transition metal oxides has been reported 17,20,[30][31][32][33][34][35][36][37][38] , with band gaps varying with the fraction of included Hartree-Fock exchange. Most notably, Rödl et al 20 showed that the screened hy-brid functional HSE03, which they used as input for their G 0 W 0 calculations, yields good band gaps on its own.…”