Ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys

Ruban, Andrei V.; Abrikosov, I. A.; Skriver, Hans Lomholt

doi:10.1103/physrevb.51.12958

Cited by 95 publications

(55 citation statements)

References 43 publications

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“…With the inclusion of scalar relativistic corrections the formation energy comes out to be negative. This indicates that relativistic effects play an important [32], [33]), which is presumably due to the neglect of the combined correction in reference [16]. Singh et al [34] have also done the calculation with combined correction which shows better agreement.…”

Section: Resultsmentioning

confidence: 83%

Study of phase stability in NiPt systems

Paudyal¹,

Saha‐Dasgupta²,

Mookerjee³

2003

J. Phys.: Condens. Matter

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Abstract. We have studied the problem of phase stability in NiPt alloy system. We have used the augmented space recursion based on the TB-LMTO as the method for studying the electronic structure of the alloys. In particular, we have used the relativistic generalization of our earlier technique. We note that, in order to predict the proper ground state structures and energetics, in addition to relativistic effects, we have to take into account charge transfer effects with precision.

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Section: Resultsmentioning

confidence: 83%

Study of phase stability in NiPt systems

Paudyal¹,

Saha‐Dasgupta²,

Mookerjee³

2003

J. Phys.: Condens. Matter

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“…In the upper panel of Figure 1, we compare the present lattice constants for Cu, Cu 3 Au, CuAu, CuAu 3 and Au with the previous theoretical results obtained using the Linear Muffin-Tin Orbitals (LMTO) and the Augmented Spherical Wave (ASW) methods (both LDA level) [31,32], the Projector Augmented Wave (PAW) method (PBE level) [33], and the available experimental data [30,37,38]. As expected, the lattice constants obtained using QNA and SCAN are in good agreement with the experimental values over the whole concentration range.…”

mentioning

confidence: 84%

Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations

Levämäki

Ropo

et al. 2016

Phys. Rev. Lett.

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Semilocal density functional approximations occupy the second rung of the Jacob's ladder model and are thus expected to have certain limits to their applicability. Recently, it has been hypothesized that the formation energy, being one of the key quantities in alloy theory, would be beyond the grasp of semilocal Density Functional Theory (DFT). Here we explore the physics of semilocal DFT formation energies and shed light on the connection between the accuracy of the formation energy and the ability of a semilocal approximation to produce accurate lattice constants. We demonstrate that semilocal functionals designed to perform well for alloy constituents can concomitantly solve the problem of alloy formation energies.PACS numbers: 71.15. Mb, 71.20.Be, 64.30.Ef, Density Functional Theory (DFT) with its various practical approximate forms has come to have a deep impact on many different fields of science. The local and semilocal exchange-correlation (XC) schemes, such as the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA) [1], are two of the most important levels (first and second rungs of the Jacob's ladder model [2]) on the DFT XC approximation gamut. Recently, there has also been important developments in meta-GGAs (third rung of the Jacob's ladder), where the functional also includes dependence on the kinetic energy density. Empirical meta-GGAs, e.g. the M06 family [3][4][5], and recent nonempirical meta-GGAs, such as MGGA-MS2 [6] and SCAN [7], can lead to significant improvements in both structure and energetics [8].The computational efficiency of the first three rungs of the Jacob's ladder is superior compared to most of the more sophisticated approaches. Naturally, for this reason semilocal XC approximations are in many instances preferred, especially when large amounts of individual calculations are involved. Therefore, it is vitally important to establish a clear picture of the limits and capabilities of semilocal approximations.In a recent Letter by Zhang et al.[9], it was surmised that conventional semilocal DFT simply falls short of being able to accurately predict key properties in alloy theory, such as the formation energy. One of the most spectacular failures happens with the well-known Cu-Au system showing a series of intermetallic compounds. Zhang et al. found that the experimental formation energies of these intermetallics are far smaller in magnitude than their (semi)local DFT counterparts and concluded that nonlocal exchange interaction schemes, such as the HeydScuseria-Ernzerhof (HSE) hybrid functional [10,11], are necessary in order to mitigate the delocalization error of standard approximations and to increase the accuracy of the theoretical predictions. This finding has raised strong doubts concerning the scope of (semi)local DFT and in particular the applicability of LDA or PerdewBurke-Ernzerhof (PBE) [12] GGA to Cu-Au and similar important members of the highly versatile class of metallic alloys.In this Letter, we adopt an energy functional perspective a...

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“…Studies of 2 local environment effects focused on charge transfer and energetics [2, [19][20][21][22]. Few studies dealt also with shortrange order effects on magnetic moments [23,24].…”

Section: Introductionmentioning

confidence: 99%

Local environment effects in the magnetic properties and electronic structure of disordered FePt

et al. 2017

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Local aspects of magnetism of disordered FePt are investigated by ab initio fully relativistic full potential calculations, employing the supercell approach and the coherent potential approximation (CPA). The focus is on trends of the spin and orbital magnetic moments with chemical composition and with bond lengths around the Fe and Pt atoms. A small but distinct difference between average magnetic moments obtained when using the supercells and when relying on the CPA is identified and linked to the neglect of the Madelung potential in the CPA.

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Ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys

Cited by 95 publications

References 43 publications

Study of phase stability in NiPt systems

Study of phase stability in NiPt systems

Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations

Local environment effects in the magnetic properties and electronic structure of disordered FePt

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