Sentence examples for bulk calculations from inspiring English sources
For the bulk calculations, a 2 × 2 × 4 supercell containing 64 atoms [7] and a 5 × 5 × 3 Monkhorst-Pack grid [21] of k-points were used.
For the bulk calculations, a 2 × 6 × 4 grid was used for the 1 × 1 × 1 unit cell model because the unit cell was approximately 9.9 × 3.0 × 4.6 Å.
Distribution of biotin at a depth of 3 10 nm from the surface of electrospun polylactic acid (PLA) fibers has been assessed by X-ray photoelectron spectroscopy (XPS) and compared to the distribution predicted by bulk calculations.
Moreover, we find that DFT calculations correctly predict the relative order of band gaps and band offsets and that bulk calculations replicate the STS data close to the band edges, whereas surface calculations need to be considered further away from the band edges.
Bulk calculation was performed without spin polarization consideration, since free UN2 is a nonmagnetic (NM) phase through PBE52 calculation [15].
US measurements are used to normalize pressure volume data for resting volume, calculation of bulk modulus, stress strain relationships and the adapted Young's modulus associated with tangential wall stress.
Details of the new bulk RI calculations can be found in our previous work [16].
The general agreement between bulk theory calculations and experiment is good close to the band edges.
After introducing the parameters necessary to run bulk modeling calculations, we justify this choice by comparing the intensity levels related to bulk and surface scattering in Section 4.1.4.
From the porosity determination and apparent bulk density calculation, it was confirmed that the glutaraldehyde has masked some of the free functional groups without much affecting the bulk properties of the PIAC-F hydrogels (Nanda et al. 2013).
This model incorporates on-site matrix element correction in a form suitable for non-bulk nanosystem calculation [24] and accounts for atomistic effects such as material interfaces, faceting and crystal lattice symmetry.
