Electronic structure and surface properties of MgB2 (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]

Kim, Chang -Eun; Ray, Keith G.; Bahr, David F.; Lordi, Vincenzo

doi:10.1103/PhysRevB.97.195416

Title: Electronic structure and surface properties of ${MgB}_{2}$ (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]

Journal Article · 10 May 2018 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.97.195416 · OSTI ID:1458711

Kim, Chang -Eun ^[1]; Ray, Keith G. ^[2]; Bahr, David F. ^[3]; Lordi, Vincenzo ^[2]

Purdue Univ., West Lafayette, IN (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Purdue Univ., West Lafayette, IN (United States)

Here, we use density-functional theory to investigate the bulk and surface properties of MgB₂. The unique bonding structure of MgB₂ is investigated by Bader's atoms-in-molecules, charge density difference, and occupancy projected band structure analyses. Oxygen adsorption on the charge-depleted surfaces of MgB₂ is studied by a surface potential energy mapping method, reporting a complete map including low-symmetry binding sites. The B-terminated MgB₂(0001) demonstrates reconstruction of the graphenelike B layer, and the reconstructed geometry exposes a threefold site of the subsurface Mg, making it accessible from the surface. Detailed reconstruction mechanisms are studied by simulated annealing method based on ab initio molecular dynamics and nudged elastic band calculations. The surface clustering of B atoms significantly modifies the B 2p states to occupy low energy valence states. The present paper emphasizes that a thorough understanding of the surface phase may explain an apparent inconsistency in the experimental surface characterization of MgB₂. Furthermore, these results suggest that the surface passivation can be an important technical challenge when it comes to development of a superconducting device using MgB₂.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1458711

Alternate ID(s):: OSTI ID: 1436828

Report Number(s):: LLNL-JRNL-736842; PRBMDO; 888816; TRN: US1901513

Journal Information:: Physical Review B, Vol. 97, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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