Related papers: Performance of the modified Becke-Johnson potentia…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
Applying certain known theorems about one-dimensional periodic potentials, we show that the energy spectrum of the associated Lam\'{e} potentials $$a(a+1)m~{\rm sn}^2(x,m)+b(b+1)m~{\rm cn}^2(x,m)/{\rm dn}^2(x,m)$$ consists of a finite…
We use realistic pseudopotentials and a plane-wave basis to study the electronic structure of non-periodic, three-dimensional, 2000-atom (AlAs)_n/(GaAs)_m (001) superlattices, where the individual layer thicknesses n,m = {1,2,3} are…
Josephson junctions (JJ) and their tunable properties, including their nonlinearities, form the core of superconducting circuit quantum electrodynamics (cQED). In quantum circuits, low-noise amplification of feeble microwave signals is…
Robustly manipulating waves on subwavelength scales can be achieved by, firstly, designing a structure with a subwavelength band gap and, secondly, introducing a defect so that eigenfrequencies fall within the band gap. Such frequencies are…
Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly…
We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH3NH3PbI3, CH3NH3PbBr3, CsPbX3 (X=Cl, Br, I), and RbPbI3. Exchange is modeled using the…
We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…
The quest for large and low frequency band gaps is one of the principal objectives pursued in a number of engineering applications, ranging from noise absorption to vibration control, to seismic wave abatement. For this purpose, a plethora…
Based on our recently proposed plane wave framework, we theoretically study the localized-extended transition in the one dimensional incommensurate systems with cosine type of potentials, which are in close connection to many recent…
DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was suggested that non-self-consistent DFT-1/2 should be used for…
Ionic liquid gated field-effect transistors (FETs) based on semiconducting transition metal dichalcogenides (TMDs) are used to study a rich variety of extremely interesting physical phenomena, but important aspects of how charge carriers…
Accurate prediction of damage and fracture evolution is critical for the safety design and preventive maintenance of engineering structures, however existing computational methods face significant limitations. On one hand, discrete damage…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…
The conformational properties of linear alkanes, C$_n$H$_{2n+2}$, have been of intense interest for many years. Experiments and corresponding electronic structure calculations were first reported in the mid-2000s and continue to the present…
I examine electron-phonon mediated superconductivity in the intermediate coupling and phonon frequency regime of the quasi-2D Holstein model. I use an extended Migdal-Eliashberg theory which includes vertex corrections and spatial…
The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…
We report the realization of a new multi-band-gap semiconductor. The highly mismatched alloy Zn1-yMnyOxTe1-x has been synthesized using the combination of oxygen ion implantation and pulsed laser melting. Incorporation of small quantities…
PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density…