English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Fe$_{2}$VAl and Fe$_{2}$TiSn are full Heusler compounds with non-magneticground state. The two compouds are good thermoelectric materials. PBE andLDA(PW92) are the two most commonly used density functionals to study theHeusler compounds. Along with these two well studied exchange-correlationfunctionals, recently developed PBEsol, mBJ and SCAN functionals are employedto study the two compounds. Using the five functionals equilibrium latticeparameter and bulk modulus are calculated. Obtained values are compared withexperimental reports wherever available. Electronic structure properties arestudied by calculating dispersion curves, total and partial density of states.For Fe$_{2}$VAl, band gap of 0.22 eV is obtained from the mBJ potential whichis in reasonable agreement with experimental value while, for Fe$_{2}$TiSn bandgap of 0.68 eV is obtained. Fe$_{2}$VAl is predicted to be semimetallic withdifferent values of negative gaps from LDA,PBEsol,PBE and SCAN functionals.Whereas, Fe$_{2}$TiSn is found to be semimetallic(semiconducting) fromLDA,PBEsol(PBE,SCAN) functionals employed calculations. From the dispersioncurve effective mass values are also computed to see the contribution to theSeebeck coefficient. In Fe$_{2}$TiSn, a flat band is present along the$\Gamma$-X direction with calculated value of effective mass $\sim$36 more thanthe mass of electron. The improvements or inadequacies among the functionals inexplaining the properties of full Heusler alloys for thermoelectric applicationare thus observed through this study.

A comparative study of different exchange-correlation functionals in  understanding structural, electronic and thermoelectric properties of  Fe$_{2}$VAl and Fe$_{2}$TiSn compounds