Ab-initio spin-polarized Density Functional Theory plus U is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba$_{1-x}$Eu$_x$O$_3$) system for different europium (Eu$^{3+}$) concentrations. For this study, Projector Augmented Wave (PAW) method a Perdew-Zunger (LSDA) approximation, which has been exchange correlation energy, have considered taking into a...

Lignin is the most abundant aromatic bioresource in nature, and elucidation of its biodegradation system essential for understanding carbon cycling on earth effective usage. The β−5 bond one intermolecular linkages lignin. Sphingobium sp. strain SYK-6 can assimilate various lignin-derived compounds, including a bond-containing dimer (phenylcoumaran-type), dehydrodiconiferyl alcohol (DCA). In ca...

A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain’s) transformation paths at various atomic volumes, using both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by the spin-polarized fullpotential linearized augmented plane waves method and are displayed in contour plots ...

The performance of the M06-L density functional has been tested for band gaps in seven semiconductors plus diamond and MgO. Comparison with the local spin density approximation (LSDA), Becke-Lee-Yang-Parr (BLYP), Perdew-Burke-Eernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and Heyd-Scuseria-Ernzerhof (HSE) functionals shows that M06-L has improved performance for calculating band gaps ...