Search Results - subject:"first-principles calculations"

SURFACE ENERGY ENGINEERING OF Cu SURFACE BY STRAIN: FIRST-PRINCIPLES CALCULATIONS

HE, L.; LIU, Y. W.; TONG, W. J.; LIN, J. G.; WANG, X. F. - In: Surface Review and Letters (SRL) 20 (2013) 06, pp. 1350054-1

Surface energies of strained Cu surfaces were studied systematically using first-principles methods. Results showed that the strain-stabilization of Cu surface was anisotropic and strongly related to the strain distribution. This strain-induced approach could be used as an effective way to...

Persistent link: https://www.econbiz.de/10010883175

First-principles studies of interlayer exchange coupling in (Ga, Co)N-based diluted magnetic semiconductor multilayers

Luo, M.; Yin, H.H.; Zhu, Z.Q. - In: Physica A: Statistical Mechanics and its Applications 391 (2012) 21, pp. 5090-5094

magnetic (Ga, Co)N layers separated by non-doped or Mg-doped GaN non-magnetic spacers has been studied by first-principles … calculations. The effects of the spacer thickness and hole doping to the IEC were studied systematically. It is observed that (1 …

Persistent link: https://www.econbiz.de/10010588621

Oligomer molecules: first-principles investigation of the optical properties and applications to luminescent devices

Pisignano, D.; Della Sala, F.; Persano, L.; Gigli, G.; … - In: Physica A: Statistical Mechanics and its Applications 339 (2004) 1, pp. 106-111

application to optoelectronic devices. We investigated the optical properties of a substituted quinquethiophene by first-principles … calculations, determining the absorption and the emission energies, and compared these to the experimental data. The optical gain …

Persistent link: https://www.econbiz.de/10011058470