Publications by Matteo Cococcioni

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We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as a viable approa ...

Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...

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 ...

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

Contradictory theoretical results for oxygen vacancies in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d(0) transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density functional th ...

The intrinsic stability of the 5 V LiCoPO4-LiCo2P3O10 thin-film (carbon-free) cathode material coated with MoO3 thin layer is studied using a comprehensive synchrotron electron spectroscopy in situ approach combined with firstprinciple calculations. The at ...

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-fu ...

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

We report ab initio (LDA + U-sc) calculations of thermoelastic properties of ferric iron (Fe3+)- and aluminum (Al)-bearing bridgmanite (MgSiO3 perovskite), the main Earth forming phase, at relevant pressure and temperature conditions and compositions. Thre ...

Correction for 'Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen' by Yihuang Xiong et al., Energy Environ. Sci., 2021, 14, 2335-2348; DOI: 10.1039/D0EE02984J. ...

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Exami ...

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

We present local density approximation augmented by the Hubbard-type correction calculations of high-temperature elastic properties of bridgmanite with composition (Mg(1-x)Fex2+)SiO3 for 0

Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has ...

Matteo Cococcioni

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HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen dagger

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

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

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Self-consistent DFT

Energy Level Alignment at the Cobalt Phosphate/Electrolyte Interface: Intrinsic Stability vs Interfacial Chemical Reactions in 5 V Lithium Ion Batteries

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Thermoelasticity of Fe3+- and Al-bearing bridgmanite: Effects of iron spin crossover

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen (vol 14, pg 2335, 2021)

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Thermoelasticity of Fe2+-bearing bridgmanite

Donor and acceptor levels of organic photovoltaic compounds from first principles