In this review, we consider state-of-the-art density functional theory (DFT) investigations of strongly correlated systems performed with the meta-generalized gradient approximation (meta-GGA) constrained and appropriately normed (SCAN) during last five years. The study such in framework DFT is complicated because well-known exchange–correlation functionals local (LDA) generalized (GGA) familie...

The magnetic and electronic properties of strontium titanate with different carbon dopant configurations are explored using first-principles calculations a generalized gradient approximation (GGA) the GGA+U approach. Our results show that structural stability, C-doped SrTiCO3 strongly depend on distance between dopants. In both GGA calculations, doping structure is mostly stable nonmagnetic fea...

The electronic, structural, vibrational and elastic properties of PaN have been studied at both ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the ground state properties satisfactorily. The high pressure behavior of the acoustic phonon branch alon...

[1] We have investigated the dissociation of iron free ringwoodite, Mg2SiO4 g-spinel, into MgO periclase and MgSiO3 perovskite using quasi-harmonic free energy computations within the local density approximation (LDA) and generalized gradient approximation (GGA). The transition pressure, Ptr , obtained from GGA is higher and in much better agreement with experimental measurements than its LDA c...

The T4 RegB endoribonuclease cleaves specifically in the middle of the -GGAG- sequence, leading to inactivation and degradation of early phage mRNAs. In vitro, RegB activity is very weak but can be enhanced 10- to 100-fold by the Escherichia coli ribosomal protein S1. Not all RNAs carrying the GGAG motif are cleaved by RegB, suggesting that additional information is required to obtain a complet...