Rattling Heusler semiconductors' thermoelectric properties: First-principles prediction

First-principles study of electronic structures, thermodynamic, and thermoelectric properties of the new Rattling Full Heusler compounds Ba2AgZ (Z = As, Sb, Bi)

“…Unfortunately, so far, no experimental measurements and theoretical data bandgap E g for the investigated compounds are carried out to compare with. However, our results for bandgap E g listed in TableIare in good agreement with the other theoretically work for the same family of rattling Full Heusler Ba 2 AuZ (Z = Sb, Bi)[15]. Furthermore, multiple bands have energies close to the VBM and CBM and lead to a sharp increase in the density of states around the Fermi level, which is favorable for large Seebeck coefficients.…”

“…Among them, Ba 2 AgAs is most easily synthesized because of its lowest formation energy. Thus, in order to consolidate our predictive results of our Ba 2 AgZ (Z = As, Sb, Bi) Full-Heusler alloys, we have compared ours results in Table I with the other theoretically work for the same family of rattling Heusler Ba 2 AuZ (Z = Sb, Bi) alloys [15]. The obtained results stay in good agreement with this theoretical study.…”

“…and Seebeck coefficient S (in µV•K −1 ) and figure of merit ZT at 300 K for Ba2AgZ (Z= As, Sb, Bi) and other Rattling [14][15][16] and Full Heusler compounds [6][7][8][9][10]13] Finally, the applicability of material for thermoelectric technology is reflected in terms of power factor PF. The high power factor of material suggests high efficiency.…”

“…These compounds, which to our knowledge have very little been reported in the literature, contain ten valence electrons per f.u. [14][15][16]. In order to enlarge studies in this new field of material, we investigate in this paper the structural, electronic, thermodynamic, and thermoelectric properties of the three new Rattling Heuslers Ba 2 AgZ (Z = As, Sb, Bi) with alkaline earth elements Ba in the X sublattice, whereas Ag is a noble metal and Z is As, Sb and Bi elements.…”

Magnetic Full-Heusler Compounds for Thermoelectric Applications

“…It has been revealed that full-Heusler compounds exhibit a variety of electronic properties; they exhibit the properties of semiconductors [9][10][11][12][13][14][15][16][17][18], spingapless semiconductors (SGSs) [19][20][21][22][23][24][25][26], semimetals [27][28][29], metals [30][31][32][33][34] and half-metals (HMs) [32,. Considering the magnetic properties, they have been reported to exhibit nonmagnetism [9][10][11][14][15][16][17][18], ferromagnetism [12, 19-24, 30-33, 36-46, 48-58, 61-66, 68-78], ferrimagnetism [13,30,35,47,59,60,67] and antiferromagnetism [25,26,34]. The full-Heusler, inverse Heusler and quaternary Heusler compounds obey the Slater-Pauling rule [79]…”