Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential

First–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals

 First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

Synthesis of 1,5 and 2,5-disubstituted tetrazoles using NiO nanoparticles and their evaluation as antimicrobial agents

Treatments of tetrazolate salts prepared in situ from various aldehyde; malononitrile and sodium azide in the presence of NiO nanoparticles with benzyl bromide gave the corresponding 1,5- and 2,‌5-disubstituted tetrazoles. Reaction of tetrazolate salts with 2,4′-dibromoacetophenone in the presence of NiO nanoparticles provided the corresponding 2,5-disubstituted derivatives as an only isomer. T...

Merits and limits of the modified Becke - Johnson exchange potential

The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) is tested on various types of solids which are difficult to describe theoretically: nonmagnetic semiconducting transition-metal oxides and sulfides, metals (Fe, Co, Ni, and Cu), and (anti)ferromagnetic insulators (e.g., YBa2Cu3O6). The results for the band gap and other quantities ...

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory

Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlatio...