Related papers: Modeling materials with optimized transport proper…
Topological materials often exhibit remarkably linear, non-saturating magnetoresistance (LMR), which is both of scientific and technological importance. However, the role of topologically non-trivial states in the emergence of such a…
The thermoelectric power factor of hierarchically nanostructured materials is investigated using the nonequilibrium Greens function method for quantum transport, including interactions of electrons with acoustic and optical phonons. We…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…
Half-metallic Co-based full Heusler alloys have captured considerable attention of the researchers in the realm of spintronic applications, owing to their remarkable characteristics such as exceptionally high spin polarization at Fermi…
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…
A computational study of the epitaxial Co2MnSi(001)/MgO(001) interface relevant to tunneling magnetoresistive (TMR) devices is presented. Employing ab initio atomistic thermodynamics, we show that the Co- or MnSi-planes of bulk-terminated…
Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…
Common models describing magnetotransport properties of periodically modulated two--dimensional systems often either directly start from a semiclassical approach or give results well conceivable within the semiclassical framework. Recently,…
We have studied the magnetoresistance (TMR) of tunnel junctions with electrodes of La2/3Sr1/3MnO3 and we show how the variation of the conductance and TMR with the bias voltage can be exploited to obtain a precise information on the spin…
Half-metallic Heusler alloy compounds with Curie temperatures above room temperature are suitable candidate electrode materials for injecting large spin-polarised charge carriers into the semiconducting barriers at the ferromagnet…
Based on our experimental and theoretical studies, we report the identification of the quaternary Heusler alloy, CoRuVSi as a new member of the recently discovered spin semimetals class. Spin polarised semimetals possess a unique band…
Topological materials with extremely large magnetoresistance exhibit a prognostic feature of resistivity turn-on behaviour. This occurs when the temperature dependence of resistivity changes from metallic to semiconducting characteristics…
Semiconductor nanostructures hold great promise for high-efficiency waste heat recovery exploiting thermoelectric energy conversion, a technological breakthrough that could significantly contribute to providing environmentally friendly…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
Thermoelectric properties of Half Heusler alloys are predicted by adopting an ensemble modelling approach, specifically the stacking model integrated using Random Forest and XGBoost scheme. Leveraging a diverse dataset encompassing thermal…
The review treats Heusler alloys that display distinctive functional properties, including shape-memory behavior and magnetocaloric effects. Particular emphasis is placed on Heusler systems in which half-metallic ferromagnetism and…
Electron-crystal and phonon-glass are regarded as two essential factors for ideal thermoelectric materials, which require both an enhanced electronic transport and a depressed phononic transport. These two characteristics usually can not…
Irreversible effects in thermoelectric materials limit their efficiency and economy for applications in power generation and refrigeration. While electron transport is unavoidably irreversible in bulk materials, here we derive conditions…
There is an increasing reckoning that the thermoelectric performance of a material is dependent on its microstructure. However, the microstructure-properties relationship often remains elusive, in part due to the complexity of the hierarchy…