Electronic structure and surface properties of (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1458711
- Alternate Identifier(s):
- OSTI ID: 1436828
- Report Number(s):
- LLNL-JRNL-736842
Journal ID: ISSN 2469-9950; PRBMDO; 888816; TRN: US1901513
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 97; Journal Issue: 19; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS AND COMPUTING
Citation Formats
Kim, Chang -Eun, Ray, Keith G., Bahr, David F., and Lordi, Vincenzo. Electronic structure and surface properties of MgB2 (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.97.195416.
Kim, Chang -Eun, Ray, Keith G., Bahr, David F., & Lordi, Vincenzo. Electronic structure and surface properties of MgB2 (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]. United States. https://doi.org/10.1103/PhysRevB.97.195416
Kim, Chang -Eun, Ray, Keith G., Bahr, David F., and Lordi, Vincenzo. Thu .
"Electronic structure and surface properties of MgB2 (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]". United States. https://doi.org/10.1103/PhysRevB.97.195416. https://www.osti.gov/servlets/purl/1458711.
@article{osti_1458711,
title = {Electronic structure and surface properties of MgB2 (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]},
author = {Kim, Chang -Eun and Ray, Keith G. and Bahr, David F. and Lordi, Vincenzo},
abstractNote = {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.},
doi = {10.1103/PhysRevB.97.195416},
journal = {Physical Review B},
number = 19,
volume = 97,
place = {United States},
year = {2018},
month = {5}
}
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Figures / Tables:
FIG. 1: (left) Schematic representation of the MgB2 bulk structure and (right) MgB2(0001) p(2 × 2) surface slab model. The vacuum distance in the MgB2(0001) slab model is about 16 Å.
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