QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

Abstract Nanoscale multilayered TiN/SiC films are of great importance in many electronic
and industrial fields. The careful control over the structure of the laminates, nanocrystalline …

Poly (3, 4-ethylenedioxythiophene)(PEDOT) is the prototypical conjugated polymer used in
the doped state as the hole injection/transport layer in organic (opto) electronic devices …

Abstract A novel (TiZrNbTaHf) N/MoN nanocomposite coatings, which consist of the nitride
of the high-entropy alloy and the binary nitride, were synthesized by vacuum-arc deposition …

Nanocomposites based on hard compounds are currently on the stage of active research
and development. Hence the analysis of a relation between nanostructure and functional …

The occupied and unoccupied states of poly (9, 9 '-dioctylfluorene)(F8) and poly (9, 9 '-
dioctylfluorene-co-bis-N, N '-(4-butylphenyl) diphenylamine)(TFB) are investigated using …

The structural and mechanical properties of NbN and Nb-Si-N films have been investigated
both experimentally and theoretically, in their as-deposited and annealed states. The films …

Due to the increased demands for drilling and cutting tools working at extreme machining
conditions, protective coatings are extensively utilized to prolong the tool life and eliminate …

The main principles of formation of microstructure and properties of the nanostructured films
consisting of periodically alternating multilayers of CrN/ZrN transition metal nitride films and …

In this work, we study the electronic and chemical properties of a graphene sheet doped with
S or P, by means of ab initio calculations. We consider one, two and three impurity atoms by …