Publications associées à Importance of intersite Hubbard interactions in beta-MnO2: A first-principles DFT plus U plus V study

Publications associées (7)

Spin Textures in 2D Magnets

The continuous reduction of the structural size in nanotechnology slowed down over the last decade, approaching the natural limit of single atoms as building blocks of matter. Therefore, intensive research is directed toward exploring new frontiers, in par ...

EPFL2023

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Daniil Yevtushynsky

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Ulrich Aschauer

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Berend Smit, Matteo Cococcioni

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van derWaals dispersion-corre ...

American Institute of Physics2016

From nanotubes to single crystals: Co doped TiO2

Helmuth Berger, László Forró, Arnaud Magrez, Bálint Náfrádi, Endre Horvath, Richard Gaal, Jacim Jacimovic, Neda Nikseresht Ghanepour

Millimeter-sized cobalt doped rutile crystals with a bi-pyramidal shape are obtained by chemical vapour transport using scroll-type H2Ti3O7 nanotubes as a precursor in which Co2+ ions are introduced by a simple ion exchange method prior to the growth. Desp ...

Amer Inst Physics2013

Accurate DFT descriptions for weak interactions of molecules containing sulfur

Ursula Röthlisberger, Jeremy Samuel Arey, I-Chun Lin

Dispersion corrected atom centered potentials (DCACPs) have been shown to significantly improve the density functional theory (DFT) description of weak interactions. In this work, we have calibrated a DCACP for sulfur in combination with the widely used Ge ...

2009

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled k points in reciprocal space. In this work, we investiga ...

2009