First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …
decisive impact on their performance in applications. First-principles calculations have …
DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity
It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …
energies directly, and the band gap of a semiconductor is typically underestimated by local …
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Contemporary theories of defects and impurities in semiconductors rely to a large extent on
supercell calculations within density-functional theory using the approximate local-density …
supercell calculations within density-functional theory using the approximate local-density …
Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
The implementation of screened hybrid functionals into the wien2k code, which is based on
the linearized augmented plane wave (LAPW) basis set, is reported. The Hartree-Fock …
the linearized augmented plane wave (LAPW) basis set, is reported. The Hartree-Fock …
Generalized Koopmans density functional calculations reveal the deep acceptor state of in ZnO
Applying a generalized Koopmans condition to recover the linear behavior of the energy
with respect to the fractional occupation number, we find that substitutional nitrogen (NO) in …
with respect to the fractional occupation number, we find that substitutional nitrogen (NO) in …
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to
improve upon the accuracy of standard semilocal functionals such as Perdew-Burke …
improve upon the accuracy of standard semilocal functionals such as Perdew-Burke …
Band structure calculations of CuAlO, CuGaO, CuInO, and CuCrO by screened exchange
We report density functional theory band structure calculations on the transparent
conducting oxides CuAlO 2, CuGaO 2, CuInO 2, and CuCrO 2. The use of the hybrid …
conducting oxides CuAlO 2, CuGaO 2, CuInO 2, and CuCrO 2. The use of the hybrid …
Extraordinary temperature dependent second harmonic generation in atomically thin layers of transition‐metal dichalcogenides
Atomically thin transition metal dichalcogenides (TMDs) are important semiconducting
materials because of their interesting layer dependent properties. Recently, optical second …
materials because of their interesting layer dependent properties. Recently, optical second …
Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer
We present a large-scale nonadiabatic molecular dynamics simulation to study carrier
transport in an organic monolayer. This simulation calculates a 4802-atom system for 825 fs …
transport in an organic monolayer. This simulation calculates a 4802-atom system for 825 fs …
A new MaterialGo database and its comparison with other high-throughput electronic structure databases for their predicted energy band gaps
Recently, many high-throughput calculation materials databases have been constructed and
found wide applications. However, a database is only useful if its content is reliable and …
found wide applications. However, a database is only useful if its content is reliable and …