Compositional disorder and its influence on the structural, electronic, and magnetic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>MgC</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mi>Ni</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Co</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:mo>)</mml:mo></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:mrow></mml:ma

Joseph, P. Jiji Thomas; Singh, Prabhakar P.

doi:10.1103/physrevb.72.214206

Cited by 4 publications

(2 citation statements)

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“…In general, overestimation is not so common in the LDA. Meanwhile, when one uses a similar technique for MgCNi 3 , the calculations find a slightly underestimated value which is consistent within the limitations of the density-functional theory [4,13,14]. (ii) The authors also find N(E F ) in MgCNi 3 estimated as 13.6 states/Ryd atom, while for ZnCNi 3 , under similar approximations, it was found to be 11.01 states/Ryd atom.…”

Section: Introductionsupporting

confidence: 60%

“…for n = 3, where the sign of the coefficient a 2n for n = 1 determines the nature of the magnetic ground state, i.e., a 2 > 0 refers to a paramagnetic ground state while a 2 < 0 refers to a ferromagnetic phase. We have applied the approach described above to the study of carbon vacancies in MgCNi 3 [13] and 3d transition-metal-MgCNi 3 alloys [14].…”

Section: Computational Detailsmentioning

confidence: 99%

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A first-principles comparison of the electronic properties of MgC_yNi₃and ZnC_yNi₃alloys

Joseph¹,

Singh²

2006

J. Phys.: Condens. Matter

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First-principles, density-functional-based electronic structure calculations are employed to study the changes in the electronic properties of ZnCyNi3 and MgCyNi3 using the Korringa–Kohn–Rostoker coherent-potential approximation method in the atomic sphere approximation (KKR-ASA CPA). As a function of decreasing C atomic percentage, we find a steady decrease in the lattice constant and bulk modulus in both alloys. However, the pressure derivative of the bulk modulus displays an opposite trend. Following the Debye model, which relates the pressure derivative of the bulk modulus to the average phonon frequency of the crystal, it can thus be argued that ZnCNi3 and its disordered alloys possess a different phonon spectrum in comparison to its MgCNi3 counterparts. This is further justified by the marked similarity we find in the electronic structure properties such as the variation in the density of states and the Hopfield parameters calculated for these alloys. The effects on the equation of state parameters and the density of states at the Fermi energy, for partial replacement of Mg by Zn, are also discussed.

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Section: Introductionsupporting

confidence: 60%

Section: Computational Detailsmentioning

confidence: 99%

A first-principles comparison of the electronic properties of MgC_yNi₃and ZnC_yNi₃alloys

Joseph¹,

Singh²

2006

J. Phys.: Condens. Matter

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First-principles comparison of the cubic and tetragonal phases of

Nazir

Auluck

Pulikkotil

et al. 2011

Chemical Physics Letters

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On the propensity of magnetism in 3d transition-metal-MgCNi3 alloys

Joseph¹,

Singh²

2007

Journal of Magnetism and Magnetic Materials

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The effects of disorder and incipient magnetism in MgCðNi 1Àx T x Þ 3 (T Fe, Co or Cu) alloys are studied using coherent-potential approximation and Ginzburg-Landau coefficients. The first-principles, local-density-functional-based calculations for substitutionally disordered Fe and Co impurities in the Ni sub-lattice of MgCNi 3 , in low concentrations, show that incipient magnetism resides in these materials. The overestimation of the calculated magnetic properties points to the limitations of the local-density approximation. However, using a phenomenological approach based on Ginzburg-Landau coefficients and the fixed-spin moment method, we show that MgCðNi 1Àx T x Þ 3 alloys remain paramagnetic. At expanded volumes, we also find the possibility of a ferromagnetic state for MgCðNi 0:95 Fe 0:05 Þ 3 and MgCðNi 0:90 Co 0:10 Þ 3 alloys. r

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Compositional disorder and its influence on the structural, electronic, and magnetic properties ofMgC(Ni1−xCox)3

Cited by 4 publications

References 58 publications

A first-principles comparison of the electronic properties of MgC_yNi₃and ZnC_yNi₃alloys

A first-principles comparison of the electronic properties of MgC_yNi₃and ZnC_yNi₃alloys

First-principles comparison of the cubic and tetragonal phases of

On the propensity of magnetism in 3d transition-metal-MgCNi3 alloys

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Compositional disorder and its influence on the structural, electronic, and magnetic properties ofMgC(Ni1−xCox)3

Cited by 4 publications

References 58 publications

A first-principles comparison of the electronic properties of MgCyNi3and ZnCyNi3alloys

A first-principles comparison of the electronic properties of MgCyNi3and ZnCyNi3alloys

First-principles comparison of the cubic and tetragonal phases of

On the propensity of magnetism in 3d transition-metal-MgCNi3 alloys

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Product

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A first-principles comparison of the electronic properties of MgC_yNi₃and ZnC_yNi₃alloys

A first-principles comparison of the electronic properties of MgC_yNi₃and ZnC_yNi₃alloys