Structural and electronic properties of the Laves phase based on rare earth type BaM2 (M=Rh, Pd, Pt)

Yakoubi, A.; Baraka, O.; Bouhafs, B.

doi:10.1016/j.rinp.2012.06.001

Cited by 103 publications

(29 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Formation energy (E f ) is defined as the energy which is required to dissociate the links between different atoms of the solids. Therefore formation energy for the studied compounds PrXO 3 at the zero temperature is calculated; where the negative sign of E f reveals the stronger bonding which relates the atoms and their favorable allowing stability of the crystal [48].…”

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.

View full text Add to dashboard Cite

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.

show abstract

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.

View full text Add to dashboard Cite

show abstract

“…The larger the value of cohesive energy, the more stable is the alloy. Numerically cohesive energy is equal to the difference of the summation of energies of the individual atoms and total energy of the alloy . For DPs, E coh can be calculated from

E_{Coh}^{A_{2} italicBB' O_{6}} = ([], 2 E_{atom}^{A} + E_{atom}^{B} + E_{atom}^{B'} + 6 E_{atom}^{O}) - E_{A_{2} italicBB' O_{6}} .

…”

Section: Charge Densitymentioning

confidence: 99%

“…Numerically cohesive energy is equal to the difference of the summation of energies of the individual atoms and total energy of the alloy. 40 For DPs, E coh can be calculated from…”

Section: Charge Densitymentioning

confidence: 99%

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite

Mir

Gupta

2019

Int J Energy Res

View full text Add to dashboard Cite

Summary For first time, the magneto‐electronic structure with thermoelectric and mechanical properties of lanthanum‐based double perovskite La2CuMnO6 are investigated, using first‐principle methods. Generalized gradient approximation and modified Becke‐Jhonson potentials are integrated to figure out exchange‐correlation potential. The alloy stabilizes in cubic structure with ferromagnetic nature and determined structural parameters are consistent with experimental results. The band profile reveals the half‐metallic character, which is further confirmed by calculated electronic conductivities of up and down spin channels. The effect of pressure on the structural and electronic profile is demonstrated here. The analysis of the transport properties portrays that the highest value of 0.39 is achieved for figure of merit at higher temperatures. The mechanical stability of La2CuMnO6 is established, by determination of elastic constants. The calculated elastic parameters specify the ductile behavior of alloy with high melting temperature. The efficient thermoelectric parameters with half‐metallic and ductile character suggest the likelihood of applications of alloy to design hard spintronic devices or potential thermoelectric materials.

show abstract

“…We calculated the energies of the individual atoms by increasing the unit cell of a face-centered cubic structure up to 30 Bor (about 16 Å), [40] for the three materials. The cohesive energy E M2CdC coh of M 2 CdC is known as the total energy of the constituent atoms minus the total energy of the compound [35] is given by:…”

Section: The Formation Energies and Cohesive Energiesmentioning

confidence: 99%

A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases

et al. 2018

Self Cite

View full text Add to dashboard Cite

In this study, we have investigated the structural, electronic, and elastic properties of the M2CdC (M = Ta, Zr, and Hf) MAX phases, using the first-principle methods based on the density functional theory. The calculated formation energies revealed that these compounds are thermodynamically stable in the hexagonal MAX phase. The stability is confirmed by the elastic constants and the conditions of mechanical stability criterion. Also, we have determined the bulk and shear modules of the Young modulus and the Poisson coefficient. The band structures indicate that the three materials are electrically conductive. The chemical bond in M2CdC is covalent-ionic in nature with the presence of metallic character. For the density of states the hybridization peak between M d and C p occurs in the lower energy range. We have found that there is no gap for these materials due to the existence of a maximum peak of DOS around Fermi level.

show abstract

Structural and electronic properties of the Laves phase based on rare earth type BaM2 (M=Rh, Pd, Pt)

Cited by 103 publications

References 17 publications

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

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

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite

A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases

Contact Info

Product

Resources

About

Structural and electronic properties of the Laves phase based on rare earth type BaM2 (M=Rh, Pd, Pt)

Cited by 103 publications

References 17 publications

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

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

Understanding the origin of half‐metallicity and thermophysical properties of ductile La 2 CuMnO 6 double perovskite

A Novel Theoretical Study of Elastic and Electronic Properties of M2CdC (M = Zr, Hf, and Ta) MAX Phases

Contact Info

Product

Resources

About

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite

A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases