Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study

P., D.; Shankar, A.; Sandeep, Sandeep; Ghimire, Madhav Prasad; Khenata, R.; Thapa, R. K.

doi:10.1039/c5ra12897h

Cited by 52 publications

(17 citation statements)

References 63 publications

(69 reference statements)

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“…With modified mBJ method by DFT, we calculated the band structure of ZrNiSn. The calculated E g of ZrNiSn is about 0.52 eV which is similar to that with PBE-GGA (0.51 eV), and it is also good agreement with previously calculated value (~0.50 eV) 29,30 . The band gap can be estimated using experimental data from the temperature reliance on σ by 31 :where σ 0 is a pre-exponential factor.…”

Section: Resultssupporting

confidence: 90%

Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation

Zhang

Wang

2017

Sci Rep

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Previous experiments showed that Hf/Sb co-doping in ZrNiSn impressively improved the electrical conductivity (σ). To explore the physical reasons for this improvement, the electronic structures of HfxZr1−xNiSn1−ySby (x = 0, 0.25, 0.5; y = 0, 0.02) have been systematically investigated by using the first-principles method and semiclassical Boltzmann transport theory. 50% Hf doping at Zr site in ZrNiSn simultaneously increases the degeneracy and dispersion of energy bands near the conduction band edge, which are helpful to optimizing Seebeck coefficient and slightly improving σ. Furthermore, 2% Sb co-doping at Sn site in Hf0.5Zr0.5NiSn not only increases total density of states near the Fermi energy but also retains high mobility, and N v reaches eleven at the conduction band minimum, thereby inducing a large improvement in σ. Additionally, the Bader charge analysis shows the reason why Sb co-doping supplies more electrons. It is most likely derived from that Sb loses more electrons and Sb-Ni has a stronger hybridization than Sn-Ni. Moreover, we predict that the ZT of Hf0.5Zr0.5NiSn0.98Sb0.02 at 1000 K can reach 1.37 with the carrier concentration of 7.56 × 1018 cm−3, indicating that Hf/Sb co-doping may be an effective approach in optimizing thermoelectric properties of ZrNiSn alloy compounds.

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Section: Resultssupporting

confidence: 90%

Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation

Zhang

Wang

2017

Sci Rep

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“…The formation energy is also defined as the difference between total energy of the compound (E 0 ) and the sum of pure energies which constitute the compound, taken at their stable structural phase. Additionally, the formation energy (E f ) of PrXO 3 (X = V, Cr, Mn, and Fe) perovskite compounds is calculated by using the following formula [49,50]:…”

Section: Formation Energymentioning

confidence: 99%

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Monir

Dahou

2020

SN Appl. Sci.

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Different properties such as the structural, elastic, thermal, electronic, magnetic as well as the Curie temperature and the formation energy of the cubic perovskites PrXO 3 compounds (X = V, Cr, Mn, and Fe) are studied by using the density functional theory based on the full-potential linearized augmented plane wave with local orbitals method with the generalized gradient approximation (GGA) for the exchange correlation potential as applied in WIEN2k code. The GGA + U approximation is also used to treat the f-states of Pr atoms and d-states of X atoms. We have also applied the analytical techniques for the structural parameters. The calculated structural parameters by both methods are in good agreement with experimental results. The calculated critical radii of the compounds exhibit ion conductivity as well as oxygen migration. The PrVO 3 , PrCrO 3 and PrFeO 3 compounds have a ductile nature, while PrMnO 3 is brittle. The calculated electronic properties reveal the metallic nature for the studied compounds. Double cell optimizations, density of states as well as magnetic moment confirm that these compounds are ferromagnetic metals. The negative value of formation energy confirms the stability of these compounds. Large and small values of Curie temperature in these compounds show strong and weak interaction among the magnetic atoms, respectively.

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“…The energy of formation (ΔEf) of Ag3PO4 and Ag3PO4:Mo 6.5% is calculated by subtracting the sum of the energies (wEAg + xEP + yEO + zEMo) of pure constituent elements in their stable crystal structures from the total energy (Ef) by using the following formula [23,24]: XRD was employed to obtain the crystal structure and phase composition of Ag3PO4 as well as the long-range structural effects of Mo doping on the Ag3PO4 structure. Figure 1…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations

Trench

Machado

Gouveia

et al. 2018

Applied Catalysis B: Environmental

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Study of the enhanced electronic and thermoelectric (TE) properties of Zr_xHf_1−x−yTa_yNiSn: a first principles study

Abstract: A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn.

Cited by 52 publications

References 63 publications

Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation

Hf/Sb co-doping induced a high thermoelectric performance of ZrNiSn: First-principles calculation

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations

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