Thermoelectric properties of half-Heusler ZrNiPb by using first principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47953-47958 ◽  
Author(s):  
San-Dong Guo
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

We investigate the electronic structures and thermoelectric properties of a recently synthesized half-Heusler ZrNiPb compound by using a generalized gradient approximation (GGA) and GGA plus spin–orbit coupling (GGA + SOC).

GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO3 compound with spin–orbit coupling

2016 ◽  
Vol 30 (12) ◽  
pp. 1650078 ◽  
Author(s):  
Sandeep Chettri ◽  
D. P. Rai ◽  
A. Shankar ◽  
R. Khenata ◽  
M. P. Ghimire ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Orbit Coupling ◽  
Full Potential ◽  
Potential Candidate ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Thermoelectric Efficiency ◽  
Generalized Gradient

The electronic, thermoelectric, optical, and magnetic properties of the samarium aluminate (SmAlO3) compound is studied using the spin-polarized full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The exchange and correlation potential is treated with the generalized gradient approximation (GGA) and the Coulomb repulsion ([Formula: see text] Ry) has been calculated theoretically and was used for the GGA[Formula: see text] based approximated electronic structures. Additionally, the modified Becke–Johnson (mBJ) potential was also utilized along with the GGA[Formula: see text] approach for the calculation of the band gap. On the other hand, the optical properties were analyzed with the mBJ[Formula: see text] results and the thermoelectric properties were explained on the basis of the electronic structures and density of states (DOS) with a thermoelectric efficiency of 0.66 at 300 K. The minimum reflectivity at 1.13 eV (which was equal to 1.097 [Formula: see text]m) was found to be in agreement with the experimental results. Further refinements in the electronic structures were obtained by adding the spin–orbit coupling (SOC) interactions to the GGA[Formula: see text] approach, which was then combined with the mBJ approximations. Hence, a conclusion using the combined mBJ[Formula: see text]SOC study indicates that the SmAlO3 compound is a potential candidate for both thermoelectric as well as magnetic devices.

SPIN-ORBIT COUPLING IN GRAPHENE UNDER UNIAXIAL STRAIN: TIGHT-BINDING APPROACH AND FIRST-PRINCIPLES CALCULATIONS

2011 ◽  
Vol 25 (11) ◽  
pp. 823-830 ◽  
Author(s):  
BAIHUA GONG ◽  
XIN-HUI ZHANG ◽  
ER-HU ZHANG ◽  
SHENG-LI ZHANG
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tight Binding ◽  
Uniaxial Strain ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Binding Model ◽  
Tight Binding Approximation

Tuning the spin-orbit coupling (SOC) in graphene is highly desired for its application in spintronics. In this paper, we calculated the band gap induced by SOC in graphene under uniaxial strain from a tight-binding model, and found that the band gap has a monotonic increasing dependence on the strain in the range of -20% to 15%. Our results suggest that strain can be used as a reversible and controllable way to tune the SOC in graphene. First-principles calculations were performed, confirming the results of tight-binding approximation.

Engineering the Topological Phase of Half Heusler Compounds by Computer

2015 ◽  
Vol 713-715 ◽  
pp. 2695-2698
Author(s):  
L.Y. Wang ◽  
S. Gao
Keyword(s):  
First Principles ◽  
Present Finding ◽  
Spin Orbit Coupling ◽  
Topological Phase ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Approximation Approach ◽  
Generalized Gradient Approximation ◽  
Band Inversion

Band inversion mechanisms of half Heusler compouds XMBi (X=Sc, Y, Lu, La, M=Pd, Pt) is investigated under different conditions, based on first-principles calculations with generalized gradient approximation approach. The results shown that Spin-orbit coupling, however, is not the leading cause but an account can add further fuel to the band inversion. The present finding provides an effective scheme to search for topologically nontrivial materials.

scholarly journals Revisiting the Electronic Structures and Phonon Properties of Thermoelectric Antimonide-Tellurides: Spin–Orbit Coupling Induced Gap Opening in ZrSbTe and HfSbTe

Crystals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 917
Author(s):  
Souraya Goumri-Said ◽  
Tahani A. Alrebdi ◽  
Engin Deligoz ◽  
Haci Ozisik ◽  
Mohammed Benali Kanoun
Keyword(s):  
Thermoelectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory ◽  
Gap Opening ◽  
Dynamical Properties ◽  
Phonon Properties

We report theoretical studies based on density functional theory within spin-orbit coupling to explore electronic structures, lattice dynamical properties of ZrSbTe and HfSbTe. With spin−orbit coupling included, our findings reveal that ZrSbTe and HfSbTe exhibit a semiconducting behavior with narrow indirect band gaps of 0.10 eV, and 0.15 eV, respectively. Besides, the lattice dynamical properties revealed that the explored materials based on antimonide−tellurides are dynamically stable. On the basis of electronic structures, the thermoelectric properties were computed using the Landauer-Buttiker formula by considering both electron and phonon contributions in the transport properties calculation. We employed Green’s-function method based on the Green-Kubo-Mori formula, where the thermoelectric properties such as the electrical conductivity σ and thermopower α were estimated in terms of the correlation functions. The present work could be viewed as a significant amendment of the electronic nature of ZrSbTe and HfSbTe that were reported to be metallic in literature.

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