Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies

Nepal, Niraj K.; Adhikari, Santosh; Neupane, Bimal; Ruzsinszky, Adrienn

doi:10.1103/physrevb.102.205121

Title: Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies

Journal Article · Sun Nov 01 00:00:00 EDT 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.102.205121· OSTI ID:1851699

^[1];

^[1]; Neupane, Bimal ^[1]; Ruzsinszky, Adrienn ^[1]

Temple Univ., Philadelphia, PA (United States)

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke- Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN) meta-GGA. In addition, we utilized two nonlocal DFT functionals, the hybrid HSE06, and the state-of-the-art random phase approximation (RPA). The nonlocal functionals such as HSE06 and RPA yield accurate formation energies of binary alloys with completely-filled d-band metals, where semilocal functionals underperform. The accuracy at the nonlocal functionals is greatly reduced when a partially-filled d-band metal is present in an alloy, while PBE-GGA outperforms in these cases. We show that the accurate prediction of formation energies by any DFT method depends on its ability to predict the accurate electronic properties, e.g., valence d-band contribution to the density of states (DOS). The SCAN meta-GGA often corrects the PBE-DOS, however, it does not provide accurate formation energies compared to PBE. This is assumed to be due to the lack of proper error cancellation that should be expected due to the similar bulk nature of both alloys and their constituents, which may improve with the modification of meta-GGA ingredients. RPA yields too negative formation energies of alloys with partially-filled d-band metals. RPA results can be corrected by restoring the exchange-correlation kernel, thereby improving the short-range electron-electron correlation in metallic densities.

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Research Organization:: Temple Univ., Philadelphia, PA (United States); Central Michigan Univ., Mount Pleasant, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012575; SC0018331; DMR-1553022; 1625061; W911NF-16-2-0189.

OSTI ID:: 1851699

Journal Information:: Physical Review. B, Vol. 102, Issue 20; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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