The electronic structure and magnetism of CaFeAs2: First principles calculationsWang, Guangtao; Shi, Xianbiao; Zhang, Lin; Yi, Xia · Solid State Communications · 2014

Electronic structure and optical properties of TaC from the first principles calculationM. Sahnoun; C. Daul; J. C. Parlebas; C. Demangeat; M. Driz · 2005

First principles calculation of the structure and energy of Si(113)Bird, D. M.; Clarke, L. J.; King-Smith, R. D.; Payne, M. C.; Stich, I.; Sutton, A. P. · Physical Review Letters · 1992

First principles calculations of the relaxed structural and electronic properties of Cu nanobeltsF.-L. Zheng; Y. Zhang; J.-M. Zhang; K.-W. Xu · 2010

First Principles Calculations of the Electronic and Structural Properties of SnO Nanotubes and NanorodsAlvarez-Ramírez, Fernando · Journal of Nano Research · 2009

First principles molecular dynamics calculation of the structure and acidity of a bulk zeoliteL. Campana; A. Selloni; J. Weber; A. Pasquarello; I. Papai; A. Goursot · 1994

First principles calculations of the ground state properties and structural phase transformation in ZrNL. A. Salguero; L. Mancera; J. A. Rodríguez; N. Takeuchi · 2006

First principles total energy calculations of the structural and electronic properties of ScxGa1–xNMaria Guadalupe Moreno-Armenta; Luis Mancera; Noboru Takeuchi · 2003