Related papers: Impurity clustering and impurity-induced bands in …
The calculations of the local and global properties of two band superconductors have been presented with particular attention to the role of the inter-orbital scattering of pairs. The properties of such superconductors are very different…
Controlling charged impurity disorder is a critical challenge for realizing the promise of topological insulator (TI) surfaces in devices. While doping is often used to tune the chemical potential, its impact on the fundamental disorder…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
The extraordinary electronic and optical properties of the crystal-to-amorphous transition in phase-change materials led to important developments in memory applications. A promising outlook is offered by nanoscaling such phase-change…
We report the results of an ab initio modeling of substitutional impurities such as zinc, copper and zirconium ions incorporated into the magnesium sublattice of MgB2. The goal of computational studies was to gain an atomistic understanding…
Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…
The Mg2X (X=Si, Ge, Sn) based alloy is an eco-friendly thermoelectric material for mid-temperature applications. The Mg2Si1-xSnx and Mg2Ge1-xSnx alloys can be phase-separated into Si(Ge)- and Sn-rich phases during material synthesis,…
The outstanding properties of high-purity germanium (HPGe) detectors, such as excellent energy resolution, high energy sensitivity, and a low background-to-signal ratio, make them essential and ideal candidates for detecting particle…
Tunneling conductance spectra between a normal metal / d-wave superconductor junction under the presence of bulk impurities in the superconductor are studied. The quasiclassical theory has been applied to calculate the spatial variation of…
We report on the successful synthesis and on the properties of polycrystalline AgPbmSnSe2+m (m = ++++, 100, 50, 25) samples with a rock salt structure. Between 160 K and 400 K, the dominant scattering process of the carriers in this system…
Doping properties of Bi, Cr and Ag dopants in thermoelectric and topological materials PbTe and SnTe are analyzed based on density functional theory calculations in the local density approximations and the large supercell method. In…
We investigate thermoelectric (TE) properties of two-dimensional materials possessing two Dirac bands (a Dirac band) and a nonlinear band within the three-(two-)band model using linearized Boltzmann transport theory and relaxation time…
We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
An efficient approach to improve the thermoelectric performance of materials is to converge their electronic bands, which is known as band engineering. In this regard, lots of effort have been made to further improve the thermoelectric…
We report on simple experiment on temperature-dependent Hall effect measurements in GaMnAs single crystalline samples with Mn composition estimated at 0.05-0.3 at.% which is slightly below the onset of ferromagnetism. Impurity band…
Several material families show competition between superconductivity and other orders. When such competition is driven by doping, it invariably involves spatial inhomogeneities which can seed competing orders. We study impurity-induced…
Metal nano-aerogels combine a large surface area, a high structural stability, and a high catalytic activity towards a variety of chemical reactions. The performance of such nanostructures is underpinned by the atomic-level distribution of…
The performance of organic semiconductor devices is linked to highly-ordered nanostructures of self-assembled molecules and polymers. We employ many-body perturbation theory and study the excited states in bulk compolymers. We discover that…
Studies of superconductivity in multiband correlated electronic systems has become one of the central topics in condensed matter/materials physics. In this paper, we present the results of thermodynamic measurements on the superconducting…