Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

Sürücü, Gökhan; Isik, M.; Candan, A.; Wang, Xiaotian; Güllü, H. H.

doi:10.1016/j.physb.2020.412146

Cited by 41 publications

(17 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1a) is formed by three interpenetrating fcc sublattices, which are occupied by Zr, Co and Bi elements. Its lattice constant obtained from optimization is in good agreement with the value of 6.22 Å, achieved by G. Surucu [22] using the GGA-PBE. The crystal structures of ZrCoBi 0.75 Z 0.25 (Z = P, As, Sb) are cubic with the space group of P-43m; the structure can be regarded as four interpenetrating fcc sublattices (Fig.…”

Section: Results and Discussion Structural And Electronic Propertiessupporting

confidence: 81%

See 1 more Smart Citation

Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

Djelti

Anissa

Bestani

2021

EEJP

View full text Add to dashboard Cite

Since the last decade, the half-Heusler (HH) compounds have taken an important place in the field of the condensed matter physics research. The multiplicity of substitutions of transition elements at the crystallographic sites X, Y and (III-V) elements at the Z sites, gives to the HH alloys a multitudes of remarkable properties. In the present study, we examined the structural, electronic and thermoelectric properties of ZrCoBi0.75Z0.25 (Z = P, As, Sb) using density functional theory (DFT). The computations have been done parallel to the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. The thermoelectrically properties were predicted via the semi-classical Boltzmann transport theory, as performed in Boltztrap code. The obtained results for the band structure and densities of states confirm the semiconductor (SC) nature of the three compounds with an indirect band gap, which is around 1eV. The main thermoelectric parameters such as Seebeck coefficient, thermal conductivity, electrical conductivity and figure of merit were estimated for temperatures ranging from zero to 1200K. The positive values of Seebeck coefficient (S) confirm that the ZrCoBi0.75Z0.25 (x = 0 and 0.25) are a p-type SC. At the ambient temperature, ZrCoBi0.75P0.25 exhibit the large S value of 289 µV/K, which constitutes an improvement of 22% than the undoped ZrCoBi, and show also a reduction of 54% in thermal conductivity (κ/τ). The undoped ZrCoBi has the lowest ZT value at all temperatures and by substituting bismuth atom by one of the sp elements (P, As, Sb), a simultaneous improvement in κ/τ and S have led to maximum figure of merit (ZT) values of about 0.84 obtained at 1200 K for the three-doped compounds.

show abstract

Section: Results and Discussion Structural And Electronic Propertiessupporting

confidence: 81%

“…The space group of cubic ZrCoBi is 216 (F-43m). According to reference [22], the compound is stable in paramagnetic phase and the atomic coordinates are (0, 0, 0), (0.25, 0.25, 0.25) and (0.5, 0.5, 0.5) for Zr, Co and Bi respectively. With the aim of creating 25 % concentration of doping in…”

Section: Methodsmentioning

confidence: 99%

Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

Djelti

Anissa

Bestani

2021

EEJP

View full text Add to dashboard Cite

show abstract

“…No further experimental work has emerged on p-type X IV CoBi materials since, although two separate computational investigations of X IV CoBi materials also find near degenerate Γ and L point valence band maxima in TiCoBi and HfCoBi. 124,125 It was discovered, however, that n-type ZrCoBi is also a promising thermoelectric material, reaching zT 973 K = 1 for ZrCo 0.9 Ni 0.1 Bi 0.85 Sb 0.15 , again utilising a ball-milling to pressing synthetic protocol. 86 As before Bi/Sb alloying is used to suppress κ l , but interestingly Co/Ni alloying also reduces κ l significantly, despite minimal expected mass and strain differences.…”

Section: Zrcobi (P-type)mentioning

confidence: 99%

Advances in half-Heusler alloys for thermoelectric power generation

2021

View full text Add to dashboard Cite

show abstract

“…The DDH is formed by adding two half Heuslers based on aliovalent substitution with ordered ground states [11]. The study of two half Heuslers is done by determining the stability of the three types of structures according to the combinations of atoms X, Y, and Z: type α (4c,4b,4a), type β (4b,4a,4c), and type γ (4a,4c,4b) [21]. After this, we determine the stability of the stable phase between the three phases namely the phase non‐magnetic (NM), ferromagnetic (FM), and ferrimagnetic (FiM).…”

Section: Resultsmentioning

confidence: 99%

A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti₂RuPtSb₂ double half‐Heusler

Rached

Caid

Merabet

et al. 2021

Int J of Quantum Chemistry

View full text Add to dashboard Cite

In this paper, we have investigated the structural, elastic, optoelectronic and thermoelectric properties of the new half-Heusler alloys TiXSb (X: Ru, Pt) and Ti 2 RuPtSb 2 double half-Heusler compound, using the full-potential linearized augmented plane wave method. Different approximations for the exchange-correlation functional were performed as generalized gradient approximation + Hubbard potential (GGA + U) and its combination with the modified Becke-Johnson potential. The negative values of the calculated formation energy indicate that these compounds are energetically stable. Both half Heusler alloys are halfmetallic ferromagnetic materials and exhibit an integer magnetic moment of Mt = 1.00 μ B .While, the Ti 2 RuPtSb 2 is a direct semiconductor at center symmetry. The calculations of optical properties revealed that Ti 2 RuPtSb 2 compound exhibits an excellent optical efficiency. The thermoelectric properties such as the Seebeck coefficient (S); electronic thermal conductivity (κ e /τ), power factor (PF), and figure of merit (ZT) have been studied and discussed in detail. Consequently, the investigated compounds were identified as candidate materials for high technological applications.

show abstract

Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

Cited by 41 publications

References 51 publications

Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

Advances in half-Heusler alloys for thermoelectric power generation

A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti₂RuPtSb₂ double half‐Heusler

Contact Info

Product

Resources

About

Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

Cited by 41 publications

References 51 publications

Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

Advances in half-Heusler alloys for thermoelectric power generation

A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐Heusler

Contact Info

Product

Resources

About

A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti₂RuPtSb₂ double half‐Heusler