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

Abstract

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.

A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

“…To verify the thermodynamic stability, we calculated the formation energy of our unsynthesized EQH RuTiCrSi compound by the following expression [51]: $$$$ {E}_{\mathrm{f}}={E}_{\mathrm{tot}}^{\mathrm{Ru}\mathrm{TiCrSi}}-\left({E}_{\mathrm{Ru}}^{\mathrm{bulk}}+{E}_{\mathrm{Ti}}^{\mathrm{bulk}}+{E}_{\mathrm{Cr}}^{\mathrm{bulk}}+{E}_{\mathrm{Si}}^{\mathrm{bulk}}\right) $$$$ where $$$ {E}_{\mathrm{tot}}^{\mathrm{RuTiCrSi}} $$$ is the ground‐state total energy of RuTiCrSi, $$$ {E}_{\mathrm{Ru}}^{\mathrm{bulk}} $$$, $$$ {E}_{\mathrm{Ti}}^{\mathrm{bulk}} $$$, $$$ {E}_{\mathrm{Cr}}^{\mathrm{bulk}} $$$, and $$$ {E}_{\mathrm{Si}}^{\mathrm{bulk}} $$$ are the total energies of Ru, Ti, Cr, and Si elements in their pure bulk form, respectively. Negative formation energy (−0.27 Ry/state) indicated the theoretical stability of the EQHA RuTiCrSi.…”

“…To verify the thermodynamic stability, we calculated the formation energy of our unsynthesized EQH RuTiCrSi compound by the following expression [51]:…”

First‐Principles Calculation of the Half‐Metallicity in the d0–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

“…We calculated the formation energy of d 0 –d HH KCrSb in the ferromagnetic state to evaluate the thermodynamic stability of our unsynthesized compound by the following expression [ 32 ] where is the ground‐state total energy of d 0 –d HH KCrSb, are the total energies of Cr, Sb, and K elements in their pure bulk form, respectively.…”

“…We calculated the formation energy of d 0 -d HH KCrSb in the ferromagnetic state to evaluate the thermodynamic stability of our unsynthesized compound by the following expression [32]…”

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs2TlAgF6 for Green Technology

“…60 The material's resistance to compressional or tensile stress in the x and y directions is related to elastic constants C 11 and C 12 , while C 44 indicates the resistance to shearing stress along a certain axis. 61 For Cs 2 TlAgF 6 , Born-Haung stability criteria is completely satisfied. 62 All mechanical characteristics are listed in Table II.…”