naa a22 4500 510802591 CHVBK 20180411083402.0 cr unu---uuuuu 180411e20130701xx s 000 0 eng 10.1007/s11664-012-2226-z doi (NATIONALLICENCE)springer-10.1007/s11664-012-2226-z MgSrSi-Type Compounds as a Possible New Familyof Thermoelectric Materials [Elektronische Daten] [Yukari Katsura, Hidenori Takagi] We calculated electronic structures and transport properties of 33 Zintl phase compounds M1M2X (M1, M2=Li, Na, Mg, K, Ca, Rb, Sr, Ba; X=Si, Ge, As, Se, Sn, Sb, Te, Pb, Bi) having orthorhombic MgSrSi-type (PbCl2-type) structure. These compounds were calculated to be narrow-gap semiconductors or semimetals. By comparison with known thermoelectric materials, our analysis showed that these compounds are promising candidate new thermoelectric materials, when heavily doped with holes or electrons. The weak chemical bonds and the variety in constituent elements indicate the possibility to achieve high thermoelectric figure of merit. TMS, 2012 Thermoelectric materials nationallicence electronic structure calculation nationallicence Zintl phases nationallicence MgSrSi-type compounds nationallicence Katsura Yukari Magnetic Materials Laboratory, RIKEN, 2-1 Hirosawa, 351-0198, Wako-shi, Saitama, Japan aut Takagi Hidenori Magnetic Materials Laboratory, RIKEN, 2-1 Hirosawa, 351-0198, Wako-shi, Saitama, Japan aut Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/7(2013-07-01), 1365-1368 0361-5235 42:7<1365 2013 42 11664 https://doi.org/10.1007/s11664-012-2226-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-012-2226-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Katsura Yukari Magnetic Materials Laboratory, RIKEN, 2-1 Hirosawa, 351-0198, Wako-shi, Saitama, Japan aut NATIONALLICENCE 700 1- Takagi Hidenori Magnetic Materials Laboratory, RIKEN, 2-1 Hirosawa, 351-0198, Wako-shi, Saitama, Japan aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/7(2013-07-01), 1365-1368 0361-5235 42:7<1365 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer