Search results for "Hybrid functional"
showing 5 items of 45 documents
The role of correlations in the high-pressure phase of FeSe
2011
This study addresses the structural and electronic properties of the NiAs- and MnP-type phases dominating in FeSe at high pressures. The analysis is performed using first-principle band structure calculations within the framework of the B3LYP hybrid exchange-correlation functional. Based on the volume-pressure relation deduced from the available experimental data, we optimize the form and internal coordinates of the unit cell, which agree reasonably well with experiment. In particular, the present calculations resolve the structural NiAs-MnP phase transition which occurs at about 10 GPa. Both structures are found to be semiconducting at low pressures and metallizing at about 80-90 GPa. Usin…
Electronic Properties, Band Structure, and Fermi Surface Instabilities ofNi1+/Ni2+NickelateLa3Ni2O6, Isoelectronic with Superconducting Cuprates
2009
Electronic structure calculations were performed for the mixed-valent Ni(1+)/Ni(2+) nickelate La3Ni2O6, which exhibits electronic instabilities of the Fermi surface similar to that of the isostructural superconducting La2CaCu2O6 cuprate. La3Ni2O6 shows activated hopping, which fits to Mott's variable-range-hopping model with localized states near the Fermi level. However, a simple local spin density approximation calculation leads to a metallic ground state. The calculations including local density approximation+Hubbard U and hybrid functionals indicate a multiply degenerate magnetic ground state. For electron-doped La2ZrNi2O6, which is isoelectronic with La2CaCu2O6, an antiferromagnetic in…
Electronic and optical properties of CeO 2 from first principles calculations
2016
International audience; First-principles calculations of the electronic structure of CeO2 nanoparticles (NPs) were performed to investigate published experimental data obtained by different spectroscopies. The main features of the valence and conduction bands have been analyzed from the total and partial density of states. Several functionals were applied to interpret and quantify the optical properties, including the dielectric function, extinction coefficient and refractive index. It is found that the on-site hybrid functional B3PW91 modelled most suitably the band gap region of CeO2 NPs and consequently gave a more accurate band gap value. It also agreed very well with the experimental v…
Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions
2015
Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in nanotechnology and biochemistry. In this work, we present a thorough assessment of the performance of different double-hybrid density functionals (PBE0-DH-NL, revPBE0-DH-NL, B2PLYP-NL, and TPSS0-DH-NL), as well as their parent hybrid and (meta)GGA functionals, in combination with the most modern version of the nonlocal (NL) van der Waals correction. It is shown that this nonlocal correction can be successfully coupled with double-hybrid density functionals thanks to the short-range attenuation parameter b, which has been optimized against ref…
Calculation of magnetic coupling constants with hybrid density functionals
2013
The currently available computational methods for the calculation of magnetic coupling constants with density functional theory have been reviewed. These methods include modern approximations to the exchangecorrelation functional, such as hybrid, range-separated and double-hybrid functionals, as well as approaches to treat the severe spin symmetry problems encountered in density functional calculations of magnetic interactions. In addition to the commonly used unrestricted Kohn–Sham formalism, density functional methods based on multireference wave functions and ensemble densities are also discussed. Performance of these models based on various studies has been summarized. The results indic…