Related papers: Electronic Structure of Cesium-based Photocathode …
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
A transformation between the magnetically ordered CeCoGe$_3$ and heavy fermion CeFeGe$_3$ is isostructural but not isoelectronic, therefore the characterization of the electronic structure of the CeCo$_{1-x}$Fe$_x$Ge$_3$ series is of…
Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance are the transport gap - the difference between ionization…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
We report an extensive study on the intrinsic bulk electronic structure of the high-temperature superconductor CeFeAsO0.89F0.11 and its parent compound CeFeAsO by soft and hard x-ray photoemission, x-ray absorption and soft-x-ray emission…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. The…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close…
Fe$_{2}$VAl and Fe$_{2}$TiSn are full Heusler compounds with non-magnetic ground state. The two compouds are good thermoelectric materials. PBE and LDA(PW92) are the two most commonly used density functionals to study the Heusler compounds.…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…