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Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
In this report, certain claims regarding the design criteria and characterizations of plasmonic bullseye (BE) structures are investigated. Does the matching of the grating's periodicity to the wavelength of surface waves results in a strong…
We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma…
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…
Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed…
Despite multiple successful applications of high-throughput computational materials design from first principles, there is a number of factors that inhibit its future adoption. Of particular importance are limited ability to provide high…
The electronic band structure of Na$_{2}$KSb was studied by a combination of low-energy photoemission spectroscopy and density functional theory (DFT) calculations. The optical and photoemission quantum efficiency (QE) spectra, along with…
We have investigated the electronic structures of recently discovered superconductor FeSe by soft-x-ray and hard-x-ray photoemission spectroscopy with high bulk sensitivity. The large Fe 3d spectral weight is located in the vicinity of the…
In this work, systematic constant-bias, variable-current scanning tunneling microscopy (STM) measurements and STM simulations from density-functional theory are made, yielding critical insights into the spatial structure of electrons in…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. We focus on RE-V compounds, with…
For short, high-intensity electron bunches, alkali-tellurides have proved to be a reliable photo-cathode material. Measurements of lifetimes in an RF gun of the CLIC Test Facility II at field strengths greater than 100 MV/m are presented.…
We present a physics based multiscale materials-to-systems model for polycrystalline $PbSe$ photodetectors that connects fundamental material properties to circuit level performance metrics. From experimentally observed film structures and…
In this work, for the first time, a density functional theory (DFT) based comprehensive theoretical study is performed on the surface electronic properties of Bi2Se3 nanosheet in the presence of a surface capping layer as well as mechanical…
Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory (DFT) within the generalized gradient…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
We study selected transition metal related point defects in silicon and silicon carbide semiconductors by a range separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' Theorem for every…