Related papers: Modeling materials with optimized transport proper…
Half-Heusler alloys (MgAgSb structure) are promising thermoelectric materials. RNiSn half-Heusler phases (R=Hf, Zr, Ti) are the most studied in view of their thermal stability. The highest dimensionless figure of merit (ZT) obtained is ~1…
Semiconductor superlattices are interesting for two distinct reasons: the possibility to design their structure (band-width(s),doping, etc.) gives access to a large parameter space where different physical phenomena can be explored.…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
As a result of suppressed phonon conduction, large improvements of the thermoelectric figure of merit, ZT, have been recently reported for nanostructures compared to the raw materials' ZT values. It has also been suggested that low…
Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…
We use a previously proposed theory for the temperature dependence of tunneling magnetoresistance to shed light on ongoing efforts to optimize spin valves. First we show that a mechanism in which spin valve performance at finite…
This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…
Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and…
Type, degree and evolution of structural order are important aspects for understanding and controlling the properties of highly spin polarized Heusler compounds, in particular with respect to the optimal film growth procedure. In this work,…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
HRTEM, nano-beam electronic diffraction, energy dispersive X-rays scanning spectroscopy, Vibrating Sample Magnetometry (VSM) and FerroMagnetic Resonance (FMR) techniques are used in view of comparing (static and dynamic) magnetic and…
Manganese-rich Heusler compounds are attracting much interest in the context of spin transfer torque and rare-earth free hard magnets. Here we give a comprehensive overview of the magnetic properties of non-centrosymmetric cubic…
The spin-polarized transport is investigated in a new type of magnetic tunnel junction which consists of two ferromagnetic electrodes separated by a magnetic barrier and a nonmagnetic metallic spacer. Based on the transfer matrix method and…
Spintronics is a rapidly evolving technology that utilizes the spin of electrons along with their charge to enable high speed, low power and non volatile electronic devices. The development of novel materials with tailored magnetic and…
Temperature dependence of the tunnel magnetoresistance (TMR) was calculated in range of the quantum-ballistic model in the magnetic tunnel junctions (MTJs) with embedded nanoparticles (NPs). The electron tunnel transport through NP was…
Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast…
By carrying out density functional theory analysis within the Keldysh non-equilibrium Green's functional formalism, we have calculated the nonlinear and non-equilibrium quantum transport properties of Fe/MgO/Fe trilayer structures as a…
Previous studies indicated that intrinsic point defects play a crucial role for the density of states of ferromagnetic half-metals in the band gap region: At large concentrations, defect-derived bands might close the gap at the Fermi energy…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Ternary semiconducting or metallic half-Heusler compounds with an atomic composition 1:1:1 are widely studied for their flexible electronic properties and functionalities. Recently, a new material property of half-Heusler compounds was…