THE APPLICATION OF AB INITIO ELECTRONIC STRUCTURE CALCULATIONS TO MOLECULES CONTAINING TRANSITION METAL ATOMS

1995 ◽  
pp. 1280-1374 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff ◽  
Harry Partridge
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

New Thermoelectric Arsenides and Antimonides for High Temperature Applications

2007 ◽  
Vol 1044 ◽  
Author(s):  
Hong Xu ◽  
Navid Soheilnia ◽  
Huqin Zhang ◽  
Paola N. Alboni ◽  
Terry M. Tritt ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Transition Metal ◽  
Band Gap ◽  
Electronic Structure Calculations ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Valence Electrons ◽  
Type Semiconductor ◽  
Structure Calculations

AbstractThree different materials crystallizing in the cubic Ir3Ge7 type are under investigation in our group, namely Mo3(Sb,Te)7, Nb3(Sb,Te)7, and Re3(E,As)7 (with E = Si, Ge, Sn). Our electronic structure calculations reveal a band gap to occur at 55 valence-electrons in all three cases, namely Mo3Sb5Te2, Nb3Sb2Te5, and Re3EAs6. Cubic holes exist in these structures that may be filled with small cations such as 3d transition metal atoms. Ni0.06Mo3Sb5.4Te1.6 is a degenerate p-type semiconductor that reaches ZT = 0.96 at 750°C, while Re3Ge0.6As6.4 is a degenerate n- type semiconductor with slightly lower ZT values. Preliminary results indicate that the Re3(Sn,As)7 system may be the most promising of the rhenium arsenides.

Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al

2011 ◽  
Vol 509 (17) ◽  
pp. 5230-5237 ◽  
Author(s):  
Altaf Hussain ◽  
Sitaram Aryal ◽  
Paul Rulis ◽  
M. Arshad Choudhry ◽  
Jun Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure
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