Structural, electronic, and magnetic properties of palladium based full Heusler compounds: DFT study

Wakeel, Muhammad; Murtaza, G.; Ullah, Hayat; Laref, A.; Ameer, Zoobia; Khan, Saleem Ayaz

doi:10.1016/j.physb.2020.412716

Cited by 23 publications

(5 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The electronic band structure and density of states (DOS) of XPd 2 Sn (X = Ti, Zr, Hf) are shown in Figs. 8(a)-(c), which are consistent with the previous report [40]. The behaviour of the three materials are similar, where two bands crossing the Fermi level indicates a metallic nature.…”

Section: Dft Calculationssupporting

confidence: 91%

Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf)

Su,

Du,

et al. 2023

Preprint

View full text Add to dashboard Cite

We report the discovery of structural phase transitions and superconductivity in the full Heusler compounds XPd2Sn (X = Ti, Zr, Hf), by means of electrical transport, magnetic susceptibility, specific heat and x-ray diffraction measurements. TiPd2Sn, ZrPd2Sn and HfPd2Sn undergo structural phase transitions from the room-temperature cubic MnCu2Al-type structure (space group F m 3m) to a low-temperature tetragonal structure at around 160 K, 110 K and 90 K, respectively, which are likely related charge density wave (CDW) instabilities. Low temperature single crystal x-ray diffraction measurements of ZrPd2Sn demonstrate the emergence of a superstructure with multiple commensurate modulations below Ts. ZrPd2Sn and HfPd2Sn have bulk superconductivity (SC) with transition temperatures Tc ∼ 1.2 K and 1.3 K, respectively. Density functional theory (DFT) calculations reveal evidence for structural and electronic instabilities which can give rise to CDW formation, suggesting that these XPd2Sn systems are good candidates for examining the interplay between CDW and SC.

show abstract

Section: Dft Calculationssupporting

confidence: 91%

Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf)

Su,

Du,

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…In last decade, Heusler alloys have remained attention center especially for their magneto-electronic, elasto-mechanical, thermal, and thermo-electronic transport results. [38][39][40][41][42] From the previous discussion, it is clear that Heusler alloys have great potential in spin electronics and waste heat management. Recently, Mentefa et al [43] have reported the first-principles investigation of Rh 2 MnZ (Z = Zr, Hf ).…”

Section: Introductionmentioning

confidence: 99%

“…In last decade, Heusler alloys have remained attention center especially for their magneto‐electronic, elasto‐mechanical, thermal, and thermo‐electronic transport results. [ 38–42 ]…”

Section: Introductionmentioning

confidence: 99%

A Computational Understanding of Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Rhodium‐Based Full‐Heusler Alloys Rh₂MnX (X = Sc, Ti, Zr)

Singh

Alotaibi

et al. 2023

Physica Status Solidi (b)

View full text Add to dashboard Cite

The present investigation has been carried to know the magnetic talent, mechanical strength, thermoelectric transport properties, and thermal results on Rh2MnX (X = Sc, Ti, Zr) full‐Heusler alloys. The structural investigation presents these alloys to be stable in 225 (Fm‐3m) cubic space group. Electronic results characterize these alloys as metallic in both spin channels. From elastic data results, these compounds are found to be mechanically stable in cubic space group. The mechanical study shows ductile nature for Rh2MnSc while it is brittle for Rh2MnTi and Rh2MnZr. The large value of bulk modulus for these compounds presents their stiffer resistance. The temperature‐dependent thermoelectric transport properties for these materials are calculated. The increasing nature of Ke/τ for all the three compounds presents their conducting nature. Increasing value of power factor with temperature advocates the use of these materials for high‐temperature thermoelectric devices. All the three materials present a large value of total magnetic moment greater than 4 μB and hence can contribute to advanced magnetic materials. The thermodynamic investigation is carried out using Gibbs2 program.

show abstract

“…Since their discovery by Fritz Heusler in 1903 [1], Heusler alloys have garnered increasing attention in various industrial applications due to their remarkable properties. These intermetallic compounds, characterized by a specific crystal structure, exhibit a wide range of intriguing properties, including superconductivity, semiconductivity, half-metallic ferromagnetism, thermoelectricity, and heavy fermions [2][3][4][5][6][7][8][9][10]. The broad range of applications for Heusler alloys is primarily determined by the number of valence electrons, which determines their potential applications.…”

Section: Introductionmentioning

confidence: 99%

A comparative study of structural, electronic, magnetic, and pressure-dependent properties of Full-Heusler Fe₂XSi (X=Mn and Co): first-principles calculation and Monte Carlo Simulation

et al. 2023

View full text Add to dashboard Cite

This study investigates the structural, electronic, magnetic, and pressure-dependent properties of Fe2XSi (X=Mn and Co) full-Heusler alloy through a comprehensive computational approach. The structural stability of these alloys confirmed L21 and XA prototypes as favorable structures for Fe2MnSi and Fe2CoSi, respectively. In addition, Fe2MnSi exhibits 100% spin polarization suggesting its potential suitability for spintronics applications. Conversely, Fe2CoSi does not exhibit similar behavior. The calculated magnetic moments of these alloys revealed an increase due to Coulomb interaction (U). The magnetic moments satisfy the Slater-Pauling relation, with calculated values of 3 μ_B for Fe2MnSi and 5 μ_B for Fe2CoSi. Heisenberg exchange interaction parameters are calculated to illustrate distinct magnetic interactions within the alloys. The study further explores thermomagnetic properties through Monte Carlo simulations, including thermal magnetization, thermal magnetic susceptibility, and Curie temperature (T_C). The calculated T_C were found to be 294K for Fe2MnSi and 1029K for Fe2CoSi, showing close agreement with experimental data. We additionally investigate the pressure-dependent properties of these alloys, revealing a non-linear dependence of the band gap on pressure for Fe2MnSi, with values decreasing from 0.668 eV to 0.259 eV as pressure increased from -15.917 to 23.712 GPa. For Fe2CoSi, the band gap remained zero across varying pressure conditions, indicating its metallic conducting behavior.

show abstract

Structural, electronic, and magnetic properties of palladium based full Heusler compounds: DFT study

Cited by 23 publications

References 39 publications

Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf)

Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf)

A Computational Understanding of Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Rhodium‐Based Full‐Heusler Alloys Rh₂MnX (X = Sc, Ti, Zr)

A comparative study of structural, electronic, magnetic, and pressure-dependent properties of Full-Heusler Fe₂XSi (X=Mn and Co): first-principles calculation and Monte Carlo Simulation

Contact Info

Product

Resources

About

Structural, electronic, and magnetic properties of palladium based full Heusler compounds: DFT study

Cited by 23 publications

References 39 publications

Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf)

Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf)

A Computational Understanding of Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Rhodium‐Based Full‐Heusler Alloys Rh2MnX (X = Sc, Ti, Zr)

A comparative study of structural, electronic, magnetic, and pressure-dependent properties of Full-Heusler Fe2XSi (X=Mn and Co): first-principles calculation and Monte Carlo Simulation

Contact Info

Product

Resources

About

A Computational Understanding of Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Rhodium‐Based Full‐Heusler Alloys Rh₂MnX (X = Sc, Ti, Zr)

A comparative study of structural, electronic, magnetic, and pressure-dependent properties of Full-Heusler Fe₂XSi (X=Mn and Co): first-principles calculation and Monte Carlo Simulation