First principles modeling of pure black phosphorus devices under pressure

• Ximing Rong,
• Zhizhou Yu,
• Zewen Wu,
• Junjun Li,
• Bin Wang and
• Yin Wang

Beilstein J. Nanotechnol. 2019, 10, 1943–1951, doi:10.3762/bjnano.10.190

• set of parameters based on the results from the empirical Wentzel–Kramers–Brillouin method, which provides an effortless approximation to quantitatively predict the pressure-related behaviors of large pure BP devices. Keywords: band alignment; black phosphorus; first principles calculation; pressure

• first principles calculation indicating the reliability of the WKB calculation. Furthermore, we employed the fitted parameters A and B to predict the pressure-dependent conductance of zigzag and armchair BP devices with arbitrary lengths. Figure 6a and Figure 6b show ln(GWKB) as a function of the length

• BP devices cannot. The sensitivity is proportional to the length of the pressure region in the device. Band alignment was analyzed to help understand the physics of this behavior. In view of the constraints of first principles calculation regarding the device size, we fitted a set of parameters using

Electronic interaction in composites of a conjugated polymer and carbon nanotubes: first-principles calculation and photophysical approaches

• Florian Massuyeau,
• Jany Wéry,
• Jean-Luc Duvail,
• Serge Lefrant,
• Abu Yaya,
• Chris Ewels and
• Eric Faulques

Beilstein J. Nanotechnol. 2015, 6, 1138–1144, doi:10.3762/bjnano.6.115

Structural and magnetic properties of ternary Fe_1–xMn_xPt nanoalloys from first principles

• Markus E. Gruner and
• Peter Entel

Beilstein J. Nanotechnol. 2011, 2, 162–172, doi:10.3762/bjnano.2.20

• effective interlayer coupling and mediates an indirect ferromagnetic (FM) interaction between the adjacent 3d layers, which overrides the smaller direct antiferromagnetic coupling across the Pt layer. The validity of this model has been verified in large scale first principles calculation of a partially