First-principles phonon calculations using self-consistent extended Hubbard functional

The local Hubbard interactions functionals are efficient ways to reduce the self-interaction errors in the local and semilocal functionals. We obtain on-site and inter-site Hubbard interaction parameters self-consistently based on the Agapito-Curtarolo-Buongiorno Nardelli pseudohybrid functional method. Then, we examine the electronic, structural, and phonon properties of group IV semiconductors and transition-metal oxides by using the newly proposed extended Hubbard functionals. The covalent bonding character of group IV semiconductors becomes stiff by including the extended Hubbard functionals, resulting in the longer three-phonon lifetimes and higher thermal conductivities. Also, we emphasize that the inter-site Hubbard terms are decisive in reducing the over-localization and in enhancing the orbital hybridizations between atom pairs. It also simulates the electronic dielectric constants and the ionic bonding characters very well. We demonstrate that the phonon dispersions of transition-metal oxides such as MnO and NiO are in good agreement with experiments and ones based on dynamical mean field theory without serious computational cost.