The iron porphyrin molecule is one of the most important biomolecules. In spite of its importance to life science, on a microscopic scale its electronic properties are not yet well-understood. In order to achieve such understanding we have performed an ab initio computational study of various molecular models for the iron porphyrin molecule. Our ab initio electronic structure calculations are b...

We present the band structure of CeIr$_3$ superconductor calculated within dynamical mean field theory (DMFT). Standard GGA and GGA+U methods fail to reproduce experimental electronic specific heat coefficient $\gamma_{\rm expt.}$ due underestimated density states at Fermi level $N(E_F)$ followed by an overestimated strength electron-phonon coupling (EPC) as a renormalization expt.}$. The DMFT ...

Abstract Facile ionic mobility within host frameworks is crucial to the design of high-energy-density batteries with high-power-densities, where migration barrier (E m ) governing factor. Here, we assess accuracy and computational performance generalized gradient approximation (GGA), strongly constrained appropriately normed (SCAN), their Hubbard U corrections, GGA+ SCAN+ , density functional t...

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions calculations at the generalized gradient approximation (GGA) level theory. It is feasible to carry out using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidel...

A low-temperature fluoride route was utilized to synthesize neptunium mononitride, NpN. Through the development of this process, two new neptunium nitride species, NpN(2) and Np(2)N(3), were identified. The NpN(2) and Np(2)N(3) have crystal structures isomorphous to those of UN(2) and U(2)N(3), respectively. NpN(2) crystallizes in a face-centered cubic CaF(2)-type structure with a space group o...

We present here a first principles study of the structural, electronic, magnetic, and hyperfine properties magnesium ferrite, MgFe2O4 (spinel structure). The was carried out within framework Functional Density Theory (DFT) using full potential linearized augmented plane waves method (FPLAPW) both Generalized Gradient (GGA) GGA+U approximations for exchange correlation potential. To discuss magn...

Despite the many advantages (e.g., suitable band gap, exceptional optical absorptivity, earth abundance) of pyrite as a photovoltaic material, its low open-circuit voltage (OCV) has remained the biggest challenge preventing its use in practical devices. Two of the most widely accepted reasons for the cause of the low OCV are (i) Fermi level pinning due to intrinsic surface states that appear as...