Prediction of some physical properties in new half Heusler alloy NbAgSi

Kalita, Dipangkar; Ram, Mahesh; Limbu, Nihal; Kalita, Raju; Saxena, Atul

doi:10.1016/j.jssc.2022.122999

Cited by 9 publications

(4 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For further confirmation of the structural stability we have calculated the formation energies ( E form ) 62 by using eqn (2) given belowwhere z indicates the number of atoms (Na, Si, Ge, O) and x = 0.0, 0.25, 0.50, 0.75, 1.0. The negative values of the calculated formation energies revealed the ground state structural stability of all the systems which implies the realization of experimental synthesis.…”

Section: Resultsmentioning

confidence: 99%

Electronic, mechanical and piezoelectric properties of glass-like complex Na₂Si_1−xGe_xO₃ (x = 0.0, 0.25, 0.50, 0.75, 1.0)

et al. 2022

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 99%

Electronic, mechanical and piezoelectric properties of glass-like complex Na₂Si_1−xGe_xO₃ (x = 0.0, 0.25, 0.50, 0.75, 1.0)

et al. 2022

View full text Add to dashboard Cite

show abstract

“…The magnitude of α is slightly higher in the case of PdTiPb than of PdTiGe. We further noticed that the variation of α is similar to that of

C_{V}

as they are directly related via relation,

α = \frac{γ C_{V}}{3 B}

[26], where γ and B are gruneisen parameter and bulk modulus, respectively. Since both γ and B are weakly dependent upon temperature, therefore such variation of α was observed in the sample materials.…”

Section: Resultsmentioning

confidence: 99%

DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds

Kalita

Limbu

Ram

et al. 2022

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

A first principle investigation of structural, mechanical, thermodynamical, electronic, and thermoelectric properties of PdTiZ (Z = Ge and Pb) were carried out using the plane‐wave pseudopotential (PP‐PW) method. The exchange‐correlation between the electrons was considered with the generalized gradient approximation of Perdew‐Burke‐Ernzerhof (PBE‐GGA). The energy band structure of the sample materials shows that it is a semiconductor with indirect energy band gaps of 0.66 eV and 0.387 eV in PdTiGe and PdTiPb, respectively, with the density of states being mainly dominated by the p states of Z and d states of Ti atom in the vicinity of the Fermi energy level. The sample compounds were found to be mechanically and dynamically stable in their non‐magnetic cubic phase. PdTiGe was found to be harder and stiffer than PdTiPb. The thermodynamic study revealed that pressure has a negative effect on heat capacity, whereas Debye temperature increases with enhanced pressure in both the sample compounds. The thermoelectric properties of the sample compounds predicted that p‐type nature of the sample compounds possess better thermoelectric performance. The room temperature Seebeck coefficient (S) values were found to be 98.73 μV/K and 94.82 μV/K for PdTiGe and PdTiPb, respectively, whereas S values of 245.73 μV/K and 218.77 μV/K at 1200 K at n = 1021 cm−3. The lowest values of lattice thermal conductivity (KL) of 2.28 W/m‐K and .98 W/m‐K were observed for PdTiGe and PdTiPb, respectively. The optimum dimensionless figure of merits of .66 (1200 K) and .64 (1000 K) were found for p‐type PdTiGe and PdTiPb, respectively, at optimum carrier concentration.

show abstract

“…The multifunctional application range of half-Heusler alloys has attracted researchers. Apart from the magnetic device applications, the alloys are equally useful in the field of thermoelectric devices and generators with high Seebeck coefficient, − topological insulators, and piezoelectric semiconductors . Significant interest in these compounds stems from magnetism and the strong coupling of magnetism to strain, structural transitions, and band topology .…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)

et al. 2022

View full text Add to dashboard Cite

The half-Heusler alloys have not only been recognized for spintronic and memory devices but also for thermoelectric applications. In this research work, the detailed study for thermoelectric parameters of RuCrX (X = Si, Ge, Sn) half-Heusler alloys has been carried out by using the pseudopotential approach alongside the Boltzmann transport theory. The RuCrX (X= Si, Ge, Sn) was reported stable in C1 b -type structure by means of energy-volume optimization, elastic stability criteria, positive phonon frequencies in phonon dispersion curves, and formation energies. The all important thermoelectric properties of these alloys have not yet been explored. The thermoelectric properties such as Seebeck coefficient, electronic part of thermal conductivity, electrical conductivity, and power factor have been discussed within a specific temperature range (300–1200 K). The calculated value of the power factor was found to be 5.11 × 1011 W/(m K2 s) for RuCrSi, 3.42 × 1011 W/(m K2 s) for RuCrGe, and 1.85 × 1011 W/(m K2 s) for RuCrSn at 1200 K.

show abstract

Prediction of some physical properties in new half Heusler alloy NbAgSi

Cited by 9 publications

References 51 publications

Electronic, mechanical and piezoelectric properties of glass-like complex Na₂Si_1−xGe_xO₃ (x = 0.0, 0.25, 0.50, 0.75, 1.0)

Electronic, mechanical and piezoelectric properties of glass-like complex Na₂Si_1−xGe_xO₃ (x = 0.0, 0.25, 0.50, 0.75, 1.0)

DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds

First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)

Contact Info

Product

Resources

About

Prediction of some physical properties in new half Heusler alloy NbAgSi

Cited by 9 publications

References 51 publications

Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1−xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0)

Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1−xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0)

DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds

First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)

Contact Info

Product

Resources

About

Electronic, mechanical and piezoelectric properties of glass-like complex Na₂Si_1−xGe_xO₃ (x = 0.0, 0.25, 0.50, 0.75, 1.0)

Electronic, mechanical and piezoelectric properties of glass-like complex Na₂Si_1−xGe_xO₃ (x = 0.0, 0.25, 0.50, 0.75, 1.0)