Related papers: Band Gap of {\beta}-PtO2 from First-principles
Two Dimensional (2D) Transition Metal Dichalcogenides (TMDs) possess a large direct band gap which has been experimentally observed to shrink with increasing charge carrier density (doping). The effect has been the subject of theoretical…
In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties and band structure of rutile titania (TiO$_2$) nanoparticles…
The electronic structure and chemical bonding of wurtzite-GaN investigated by N 1s soft x-ray absorption spectroscopy and N K, Ga M1, and Ga M2,3 emission spectroscopy is compared to that of pure Ga. The measurements are interpreted by…
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…
First-principles Hubbard-corrected approximate density-functional theory (DFT+U) is a low-cost, potentially high throughput method of simulating materials, but it has been hampered by empiricism and inconsistent band-gap correction in…
Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory (sGW) show that even slight…
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…
The conductance of bulk metal--insulator--metal junctions is evaluated by the Landauer formula using an \textit{ab initio} electronic structure calculated using a plane-waves basis set within density-functional theory (DFT) and beyond,…
Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…
The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…
We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
We study the effect of band gap on the ground-state properties of Dirac electrons in a doped graphene within the random phase approximation at zero temperature. Band gap dependence of the exchange, correlation and ground-state energies and…
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
The band structures and optical properties of monoclinic HfO2 are investigated by the local density approximation (LDA)+U approach. With the on-site Coulomb interaction being introduced to 5d orbitals of Hf atom and 2p orbitals of O atom,…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…