first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...

the electronic structure, energy band structure and electronic density of 2 sno ceramic in cubicphase have been investigated using first principle full potential-linearized augmented plane wave (fp-lapw)method within density functional theory (dft). local density approximation (lda) and the generalizedgradient approximation (gga), which are based on exchange- correlation energy optimization wer...

We have previously explained1-3 how the occupation of ion band states by hydrogen (H) and deuterium (D) in palladium deuteride PdD and possibly Ni can result in radiationless fusion. The explanation includes a number of assumptions about the governing conditions associated with the process. As a consequence of these assumptions we predicted1-3 important excess heat phenomena (loading requiremen...

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

in this work we use density functional theory based on the ultra-soft pseudo-potential to calculate thestructural, mechanical and thermal properties of narrow single walled bn, aln and gan nanotubes.the electron-electron interactions were expressed within the local density approximation (lda). wehave also obtained the phonon dispersion and elastic constants of these nanotubes using the densityf...

To investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes B16N16 was optimized with hybrid density functional theory (B3LYP) using the EPR-II basis set, then Cu, Cu+, Cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...