Electron correlations, spontaneous magnetization and momentum density in quantum dots

The magnetization of quantum dots is discussed in terms of a relatively simple but exactly solvable model Hamiltonian. The model predicts oscillations in spin polarization as a function of dot radius for a fixed electron density. These oscillations in magnetization are shown to yield distinct signature in the momentum density of the electron gas, suggesting the usefulness of momentum resolved spectroscopies for investigating the magnetization of dot systems. We also present variational quantum Monte Carlo calculations on a square dot containing 12 electrons in order to gain insight into correlation effects on the interactions between like and unlike spins in a quantum dot.Comment: 6 pages, 4 figure

Physisorption of positronium on quartz surfaces

The possibility of having positronium (Ps) physisorbed at a material surface is of great fundamental interest, since it can lead to new insight regarding quantum sticking and is a necessary first step to try to obtain a Ps$_2$ molecule on a material host. Some experiments in the past have produced evidence for physisorbed Ps on a quartz surface, but firm theoretical support for such a conclusion was lacking. We present a first-principles density-functional calculation of the key parameters determining the interaction potential between Ps and an $\alpha$-quartz surface. We show that there is indeed a bound state with an energy of 0.14 eV, a value which agrees very well with the experimental estimate of $\sim0.15$ eV. Further, a brief energy analysis invoking the Langmuir-Hinshelwood mechanism for the reaction of physisorbed atoms shows that the formation and desorption of a Ps$_2$ molecule in that picture is consistent with the above results.Comment: 5 pages, 3 figures, submitte

First-principles study of possible shallow donors in ZnAl2O4 spinel

ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (Zn-Al) and Al at the Zn site (Al-Zn). The antisite defect Al-Zn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping

Attracting shallow donors: Hydrogen passivation in (Al,Ga,In)-doped ZnO

The hydrogen interstitial and the substitutional Al_Zn, Ga_Zn and In_Zn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen.Comment: 4 pages, 5 figure

Orbital mixing and nesting in the bilayer manganites La2−2x_{2-2x}Sr1+2x_{1+2x}Mn2_2O7_7

A first principles study of La$_{2-2x}$Sr$_{1+2x}$Mn$_2$O$_7$ compounds for doping levels $0.3\leq x\leq 0.5$ shows that the low energy electronic structure of the majority spin carriers is determined by strong momentum dependent interactions between the Mn $e_g$ $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals, which in addition to an $x$ dependent Jahn-Teller distortion, differ in the ferromagnetic and antiferromagnetic phases. The Fermi surface exhibits nesting behavior that is reflected by peaks in the static susceptibility, whose positions as a function of momentum have a non-trivial dependence on $x$.Comment: 4 pages, 5 figures, publishe

Spontaneous Magnetization and Electron Momentum Density in 3D Quantum Dots

We discuss an exactly solvable model Hamiltonian for describing the interacting electron gas in a quantum dot. Results for a spherical square well confining potential are presented. The ground state is found to exhibit striking oscillations in spin polarization with dot radius at a fixed electron density. These oscillations are shown to induce characteristic signatures in the momentum density of the electron gas, providing a novel route for direct experimental observation of the dot magnetization via spectroscopies sensitive to the electron momentum density.Comment: 5 pages (Revtex4), 4 (eps) figure

First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides

Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu$_2$-II-IV-VI$_4$ is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger is used as a metric for the screening. After constructing the current-voltage curve, the maximum spectroscopy dependent power conversion efficiency is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu$_2$-II-GeSe$_4$ with II=Cd and Hg, and Cu$_2$-II-SnS$_4$ with II=Cd and Zn have a higher theoretical efficiency compared to the materials currently used as absorber layer