Related papers: Electronic Structure of Cesium-based Photocathode …
We present results of electronic band structure, Fermi surface and electron transport properties calculations in orthorhombic $n$- and $p$-type SnSe, applying Korringa-Kohn-Rostoker method and Boltzmann transport approach. The analysis…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
High-energy (h$\nu$ = 5.95 keV) synchrotron Photoemission spectroscopy (PES) is used to study bulk electronic structure of Na$_{0.35}$CoO$_{2}$.1.3H$_{2}$O, the layered superconductor. In contrast to 3-dimensional doped Co oxides, Co…
We reassess the phase diagram of high-pressure solid hydrogen using mean-field and many-body wave function based approaches to determine the nature of phase III of solid hydrogen. To discover the best candidates for phase III, density…
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…
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…
Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental…
We determine the fundamental electronic and optical properties of the high-thermal-conductivity III-V semiconductor boron arsenide (BAs) using density functional and many body perturbation theory including quasiparticle and spin-orbit…
CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge…
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initiomethods, those of solid C60, specifically its optical…
In pursuit of an all-inorganic non-toxic perovskite solar cell (PSC) with enhanced performance, we have investigated the rhombohedral phase of the germanium-based rubidium halide perovskites RbGeX$_3$ (X = Cl, Br, I). The structural…
We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…
Cs-based semiconductors like $\mathrm{Cs_3Sb}$ and $\mathrm{Cs_2Te}$ are currently used as photocathodes in particle accelerators. Their performance as electron sources critically depends on their interaction with intense laser sources. In…
In the last decade rare-earth hexaborides have been investigated for their fundamental importance in condensed matter physics, and for their applications in advanced technological fields. Among these compounds, LaB$_6$ has a special place,…