Density functional calculations of the structural, electronic and optical properties of MgSxSe1−x, MgSxTe1−x and MgSexTe1−x, in the composition range from x = 0 to x = 1, are carried out using the highly accurate mBJ potential with the full potential linearized augmented plane waves (FP-LAPW) method.
We report the results of density functional calculations on the structural evolution and electronic properties of armchair boron nitride nanotubes (BNNTs), including SWBNNTs and DWBNNTs.
We have carried out density functional calculations on the formation energy of Cu vacancies in Cu3P.
Kim, M. et al. Density functional calculations of electronic structure and magnetic properties of the hydrocarbon K3picene superconductor near the metal-insulator transition.
The experimental assignment of this hyperfine splitting differs from that of Hagerman [9], but is supported by the density functional calculations of Severino et al. [7]. Figure 2 EPR spectrum of the gallate free radical in D 2 O.
Chevrier, V. L., Ong, S. P., Armiento, R., Chan, M. K. & Ceder, G. Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds.
Zhang, F., Gale, J., Uberuaga, B., Stanek, C. & Marks, N. Importance of dispersion in density functional calculations of cesium chloride and its related halides.
To understand the contribution of different kind of functional groups to the PL, we used density functional theory calculation of the ground states of graphene fragments modified by various functional groups according to our experimental results.
53 For density functional calculations, resolution of the identity (RI) approximation with the auxiliary TZV/J Coulomb fitting basis sets and PBE functional were employed.
Considering that density functional calculation usually underestimates the value of the band gap, applying pressure with 4~5 GPa may be enough to collapse the band gap.
