Two-dimensional stable Mn based half metal and antiferromagnets promising for spintronics

Nanoscale ◽  
2020 ◽  
Vol 12 (23) ◽  
pp. 12490-12496 ◽  
Author(s):  
Bingwen Zhang ◽  
Guang Song ◽  
Jie Sun ◽  
Jiancai Leng ◽  
Cheng Zhang ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Band Structure ◽  
Monte Carlo Simulations ◽  
Room Temperature ◽  
Mechanical Stability ◽  
Two Dimensional ◽  
Half Metallic ◽  
Half Metal ◽  
Band Structure Calculations ◽  
Structure Calculations

By phonon band structure calculations and Monte Carlo simulations, we propose that 2D MnSi and MnC0.5Si0.5 monolayers could exhibit mechanical stability and room temperature half-metallic properties.

Ab initio electronic band structure calculations of half-metallic c alcium pnictides

2007 ◽  
Vol 244 (12) ◽  
pp. 4643-4650 ◽  
Author(s):  
G. Jaiganesh ◽  
R. D. Eithiraj ◽  
G. Kalpana ◽  
M. Rajagopalan
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Half Metallic ◽  
Band Structure Calculations ◽  
Structure Calculations

New Conjugated Polymers Derived from Carbazole as Thermoelectric Materials

2005 ◽  
Vol 871 ◽  
Author(s):  
Isabelle Lévesque ◽  
Xing Gao ◽  
Christopher I. Ratcliffe ◽  
Dennis D. Klug ◽  
John S. Tse ◽  
...  
Keyword(s):  
Band Structure ◽  
Seebeck Coefficient ◽  
Conjugated Polymers ◽  
Power Factor ◽  
Thermoelectric Materials ◽  
Doping Level ◽  
Room Temperature ◽  
Polymer Structure ◽  
Band Structure Calculations ◽  
Structure Calculations

AbstractNovel poly(3,6-hexyl-2,7-N-octylcarbazole) derivatives and poly(diindolocarbazole)s were synthesized. Optical, electrochemical, electrical and thermoelectric properties were investigated. Band structure calculations were used to predict which polymers were promising as thermoelectric materials. The best combination of Seebeck coefficient and conductivity (power factor) was 9,4 x10-8 Wm-1K-2 with a copolymer of carbazole and thiophene. This corresponds to a ZT at room temperature of 0.0003. Optimization of the polymer structure and doping level should lead to an increased ZT.

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