Related papers: 4f fine-structure levels as the dominant error in …
The fractional quantum Hall effect (FQHE) in the second orbital Landau level at filling factor 5/2 remains enigmatic and motivates our work. We consider the effect of the quasi-2D nature of the experimental FQH system on a number of FQH…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy…
We measure the hyperfine structure of the $5p^65d$ ${}^2D_{3/2}$, $5p^65d$ ${}^2D_{5/2}$, $5p^64f$ ${}^2F^o_{5/2}$, and $5p^64f$ ${}^2F^o_{7/2}$ levels in doubly-ionized lanthanum (La III; La$^{2+}$) in a hollow cathode lamp using…
The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of…
Given growing interest in optical-frequency magnetic dipole transitions, we use intermediate coupling calculations to identify strong magnetic dipole emission lines that are well suited for experimental study. The energy levels for all…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites A$B$O$_3$, makes them a material family of interest in many research areas, but the drastically different electronic structures…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
The efficiency of optical trapping is determined by the atomic dynamic dipole polarizability, whose real and imaginary parts are associated with the potential energy and photon-scattering rate respectively. In this article we develop a…
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite ($\beta$-MnO$_2$) using conventional and extended Hubbard-corrected density-functional theory (DFT+$U$ and DFT+$U$+$V$). The…
The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…