Mikael Råsander

Pauli spin blockade in weakly coupled double quantum dots

In a two-level system, constituted by two serially coupled single level quantum dots, coupled to external leads we find that the current is suppressed in one direction of biasing caused by a fully occupied two-electron triplet state in the interacting region. The efficiency of the current suppression is governed by the ratio between the interdot tunnelling rate and the level offset. In the opposite bias direction, the occupation of the two-electron triplet is lifted which allows a larger current to flow through the system, where the conductance is provided by transitions between one-electron states and two-electron singlet states. It is also shown that a finite ferromagnetic interdot exchange interaction provides an extended range of the current suppression, while an antiferromagnetic exchange leads to a decreased range of the blockade regime.

Density functional theory study of the electronic structure of fluorite Cu2Se.

We have investigated the electronic structure of fluorite Cu2Se using density functional theory calculations within the LDA, PBE and AM05 approximations as well as the non-local hybrid PBE0 and HSE approximations. We find that Cu2Se is a zero gap semiconductor when using either a local or semi-local density functional approximation while the PBE0 functional opens up a gap. For the HSE approximation, we find that the presence of a gap depends on the range separation for the non-local exchange. For the occupied part in the density of states we find that LDA, PBE, AM05, PBE0 and HSE agree with regard to the overall electronic structure. However, the hybrid functionals result in peaks shifted towards lower energy compared to LDA, PBE and AM05. The valence bands obtained using the hybrid functionals are in good agreement with experimental valence band spectra. We also find that the PBE, PBE0 and HSE approximations give similar results regarding bulk properties, such as lattice constants and bulk modulus. In addition, we have investigated the localization of the Cu d-states and its effect on the band gap in the material using the LDA + U approach. We find that a sufficiently high U indeed opens up a gap; however, this U leads to valence bands that disagree with experimental observations.

On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors.

We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the approximations have a very small error in the lattice constants, of the order of 1%, while the errors in the elastic constants and bulk modulus are much larger, at about 10% or better. When comparing experimental and theoretical lattice constants and bulk modulus we have included zero-point phonon effects. These effects make the experimental reference lattice constants 0.019 Å smaller on average while making the bulk modulus 4.3 GPa stiffer on average. According to our study, the overall best performing density functional approximations for determining the structure and elastic properties are the PBEsol functional, the two hybrid density functionals PBE0 and HSE (Heyd, Scuseria, and Ernzerhof), as well as the AM05 functional.

Electronic structure and lattice dynamics in the FeSb3 skutterudite from density functional theory

We have performed density functional calculations of the electronic structure and lattice dynamics of the binary skutterudite FeSb3. We find that the ground state of FeSb3 is a near half-metallic f ...

Band gap and electronic structure of MgSiN2

Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN2 is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN2 (indirect) and AlN (direct) using the Heyd-Scuseria-Ernzerhof approximation. Correction with respect to the experimental room-temperature band gap of AlN indicates that the true band gap of MgSiN2 is 6.2 eV. MgSiN2 has an additional direct gap of 6.3 eV at the Γ point.

Carbon release by selective alloying of transition metal carbides.

We have performed first principles density functional theory calculations on TiC alloyed on the Ti sublattice with 3d transition metals ranging from Sc to Zn. The theory is accompanied by experimental investigations, both as regards materials synthesis as well as characterization. Our results show that by dissolving a metal with a weak ability to form carbides, the stability of the alloy is lowered and a driving force for the release of carbon from the carbide is created. During thin film growth of a metal carbide this effect will favour the formation of a nanocomposite with carbide grains in a carbon matrix. The choice of alloying element as well as its concentration will affect the relative amount of carbon in the carbide and in the carbon matrix. This can be used to design the structures of nanocomposites and their physical and chemical properties. One example of applications is as low-friction coatings. Of the materials studied, we suggest the late 3d transition metals as the most promising elements for this phenomenon, at least when alloying with TiC.

Wear-resistant magnetic thin film material based on a Ti1−xFexC1−y nanocomposite alloy

In this study we report on the film growth and characterization of thin films deposited on amorphous quartz. The experimental studies have been complemented by first-principles density-functional t ...

Graphene-based CO2 sensing and its cross-sensitivity with humidity

We present graphene-based CO2 sensing and analyze its cross-sensitivity with humidity. In order to assess the selectivity of graphene-based gas sensing to various gases, measurements are performed in argon (Ar), nitrogen (N2), oxygen (O2), carbon dioxide (CO2), and air by selectively venting the desired gas from compressed gas bottles into an evacuated vacuum chamber. The sensors provide a direct electrical readout in response to changes in high concentrations, from these bottles, of CO2, O2, nitrogen and argon, as well as changes in humidity from venting atmospheric air. From the signal response to each gas species, the relative graphene sensitivity to each gas is extracted as a relationship between the percentage-change in graphenes resistance response to changes in vacuum chamber pressure. Although there is virtually no response from O2, N2 and Ar, there is a sizeable cross-sensitivity between CO2 and humidity occurring at high CO2 concentrations. However, under atmospheric concentrations of CO2, this cross-sensitivity effect is negligible – allowing for the use of graphene-based humidity sensing in atmospheric environments. Finally, charge density difference calculations, computed using density functional theory (DFT) are presented in order to illustrate the bonding of CO2 and water molecules on graphene and the alterations of the graphene electronic structure due to the interactions with the substrate and the molecules.

Electronic structure of the high and low pressure polymorphs of MgSiN2

We have performed density functional calculations on the group II–IV nitride MgSiN2. At a pressure of about 20 GPa the ground state wurtzite derived MgSiN2 structure (LP-MgSiN2) transforms into a rock-salt derived structure (HP-MgSiN2) in agreement with previous theoretical and experimental studies. Both phases are wide band gap semiconductors with indirect band gaps at equilibrium of 5.58 eV (LP-MgSiN2) and 5.87 eV (HP-MgSiN2), respectively. As the pressure increases, the band gaps become larger for both phases, however, the band gap in LP-MgSiN2 increases faster than the gap in HP-MgSiN2 and with a high enough pressure the band gap in LP-MgSiN2 becomes larger than the band gap in HP-MgSiN2.

Band gap bowing in NixMg1-xO.

Epitaxial transparent oxide NixMg1−xO (0 ≤ x ≤ 1) thin films were grown on MgO(100) substrates by pulsed laser deposition. High-resolution synchrotron X-ray diffraction and high-resolution transmission electron microscopy analysis indicate that the thin films are compositionally and structurally homogeneous, forming a completely miscible solid solution. Nevertheless, the composition dependence of the NixMg1−xO optical band gap shows a strong non-parabolic bowing with a discontinuity at dilute NiO concentrations of x < 0.037. Density functional calculations of the NixMg1−xO band structure and the density of states demonstrate that deep Ni 3d levels are introduced into the MgO band gap, which significantly reduce the fundamental gap as confirmed by optical absorption spectra. These states broaden into a Ni 3d-derived conduction band for x > 0.074 and account for the anomalously large band gap narrowing in the NixMg1−xO solid solution system.