Related papers: Electron Localization in Non-Compact Covalent Bond…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
The evolution of electron correlation in Sr$_{x}$Ca$_{1-x}$VO$_3$ has been studied using a combination of bulk-sensitive resonant soft x-ray emission spectroscopy (RXES), surface-sensitive photoemission spectroscopy (PES), and ab initio…
Heusler-type Fe2VAl compound is a promising thermoelectric candidate with non-magnetic ground state. The present work investigates the Seebeck coefficient (S) of Fe2VAl in the temperature region 300 to 620 K with the help of experimental…
Electron localization in the Si/Ge heterosystem with Si quantum dots (QDs) was studied by transport and electron spin resonance (ESR) measurements. For Si QD structures grown on Ge(111) substrates, the ESR signal with g-factor…
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…
Electron-electron interactions in topological p-n junctions consisting of vertically stacked topological insulators are investigated. n-type Bi2Te3 and p-type Sb2Te3 of varying relative thicknesses are deposited using molecular beam epitaxy…
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…
Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
We investigate the ground-state properties of a collection of \textit{N} non-interacting electrons in a macroscopic volume $\Omega$ also containing a crystalline array of \textit{N} spheres of radius $r_c$ each taken as largely impenetrable…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
We study the structural, electronic, and magnetic properties of Co$_2$ZAl compounds employing a pseudopotential electronic bandstructure method. The stability of the compounds is established through the formation and cohesive energy…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
The Electron Localization Function (ELF) -- as proposed originally by Becke and Edgecombe -- has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF takes into account the antisymmetry of Fermions but it…
A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…