Spin effects in thermoelectric phenomena in SiC nanoribbons

2015 ◽  
Vol 17 (3) ◽  
pp. 1925-1933 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
M. Wierzbicki ◽  
J. Barnaś
Keyword(s):  
Ab Initio ◽  
Thermoelectric Properties ◽  
Spin Effects

Using ab initio methods we calculate the thermoelectric and spin thermoelectric properties of zigzag SiC nanoribbons, asymmetrically terminated with hydrogen.

scholarly journals Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study

Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1732 ◽  
Author(s):  
Martin Friák ◽  
Anton Slávik ◽  
Ivana Miháliková ◽  
David Holec ◽  
Monika Všianská ◽  
...  
Keyword(s):  
Ab Initio ◽  
Magnetic Moment ◽  
Energy Surface ◽  
Magnetic Moments ◽  
Local Magnetic Moment ◽  
Spin Configuration ◽  
Spin Effects ◽  
Order Of Magnitude ◽  
Huge Impact ◽  
Insight Into

The intermetallic compound Fe 2 AlTi (alternatively Fe 2 TiAl) is an important phase in the ternary Fe-Al-Ti phase diagram. Previous theoretical studies showed a large discrepancy of approximately an order of magnitude between the ab initio computed magnetic moments and the experimentally measured ones. To unravel the source of this discrepancy, we analyze how various mechanisms present in realistic materials such as residual strain effects or deviations from stoichiometry affect magnetism. Since in spin-unconstrained calculations the system always evolves to the spin configuration which represents a local or global minimum in the total energy surface, finite temperature spin effects are not well described. We therefore turn the investigation around and use constrained spin calculations, fixing the global magnetic moment. This approach provides direct insight into local and global energy minima (reflecting metastable and stable spin phases) as well as the curvature of the energy surface, which correlates with the magnetic entropy and thus the magnetic configuration space accessible at finite temperatures. Based on this approach, we show that deviations from stoichiometry have a huge impact on the local magnetic moment and can explain the experimentally observed low magnetic moments.

Electronic, optical and thermoelectric properties of novel two-dimensional SbXY (X=Se, Te; Y=Br, I) family: ab initio perspective

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
M. Faraji ◽  
Mohamed Fadlallah ◽  
Hoat Do Minh ◽  
Hamad R. Jappor ◽  
...  
Keyword(s):  
Ab Initio ◽  
Thermoelectric Properties ◽  
Atomic Structure ◽  
Two Dimensional ◽  
Recent Developments

Recent developments in the synthesis of highly crystalline ultrathin BiTeX (X= Br, Cl) structures [Debarati Hajra et al., ACS Nano 14, 15626 (2020)] have led to exploring the atomic structure,...

scholarly journals Ab initio study of thermoelectric properties of doped SnO2 superlattices

2015 ◽  
Vol 231 ◽  
pp. 123-131 ◽  
Author(s):  
P.D. Borges ◽  
D.E.S. Silva ◽  
N.S. Castro ◽  
C.R. Ferreira ◽  
F.G. Pinto ◽  
...  
Keyword(s):  
Ab Initio ◽  
Thermoelectric Properties ◽  
Ab Initio Study

Opto-electronic and thermoelectric properties of MgIn2X4 (X = S, Se) spinels via ab-initio calculations

2019 ◽  
Vol 88 ◽  
pp. 168-173 ◽  
Author(s):  
Q. Mahmood ◽  
M. Rashid ◽  
Qurat-ul-Ain ◽  
N.A. Noor ◽  
M. Gul Bahar Ashiq ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermoelectric Properties

Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties of K 2 OsX 6 (X = Cl, Br) compounds

2020 ◽  
Vol 44 (11) ◽  
pp. 9035-9049 ◽  
Author(s):  
Rehan Ullah ◽  
Malak Azmat Ali ◽  
G. Murtaza ◽  
Afzal Khan ◽  
Asif Mahmood
Keyword(s):  
Ab Initio ◽  
Thermoelectric Properties ◽  
Ab Initio Study

scholarly journals Enhanced thermoelectric efficiency in ferromagnetic silicene nanoribbons terminated with hydrogen atoms

2014 ◽  
Vol 16 (25) ◽  
pp. 12900-12908 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
M. Wierzbicki ◽  
J. Barnaś
Keyword(s):  
Ab Initio ◽  
Thermoelectric Properties ◽  
Thermoelectric Efficiency ◽  
Hydrogen Atoms ◽  
Silicene Nanoribbons

Using ab initio methods we calculate thermoelectric and spin thermoelectric properties of silicene nanoribbons with bare, mono-hydrogenated and di-hydrogenated edges.

scholarly journals Thermoelectric properties of p-type LiZnSb: Assessment of ab initio calculations

2009 ◽  
Vol 105 (6) ◽  
pp. 063701 ◽  
Author(s):  
Eric S. Toberer ◽  
Andrew F. May ◽  
Cidney J. Scanlon ◽  
G. Jeffery Snyder
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermoelectric Properties ◽  
P Type
Sign in / Sign up

Export Citation Format

Share Document