skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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)]

Abstract

Here, we use density-functional theory to investigate the bulk and surface properties of MgB 2. The unique bonding structure of MgB 2 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 MgB 2 is studied by a surface potential energy mapping method, reporting a complete map including low-symmetry binding sites. The B-terminated MgB 2(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 MgB 2. Furthermore, these results suggest that the surface passivation can be an important technical challenge when it comes to development of a superconducting device using MgB 2.

Authors:
 [1];  [2];  [3];  [2]
  1. Purdue Univ., West Lafayette, IN (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. 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. doi: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. doi: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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Figures / Tables:

FIG. 1 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.

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
journal, July 2004

  • Heyd, Jochen; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192
  • DOI: 10.1063/1.1760074

Effect of stoichiometry on oxygen incorporation in MgB 2 thin films
journal, December 2007


Electron density images from imperfect data by iterative entropy maximization
journal, July 1982


Projector augmented-wave method
journal, December 1994


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Screened hybrid density functionals applied to solids
journal, April 2006

  • Paier, J.; Marsman, M.; Hummer, K.
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2187006

Ultrathin MgB 2 films fabricated on Al 2 O 3 substrate by hybrid physical–chemical vapor deposition with high T c and J c
journal, December 2010


Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element
journal, February 2009

  • Ogitsu, Tadashi; Gygi, François; Reed, John
  • Journal of the American Chemical Society, Vol. 131, Issue 5
  • DOI: 10.1021/ja807622w

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


The effect of oxygenation on the superconducting properties of MgB2 thin films
journal, January 2005

  • Yates, K. A.; Lockman, Z.; Kursumovic, A.
  • Applied Physics Letters, Vol. 86, Issue 2
  • DOI: 10.1063/1.1849837

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


Electronic and dynamical properties of the MgB 2 surface: Implications for the superconducting properties
journal, November 2002


Energy gap from tunneling and metallic contacts onto MgB 2 : Possible evidence for a weakened surface layer
journal, May 2001


Symmetry-broken crystal structure of elemental boron at low temperature
journal, February 2008


Tuning MgB 2 (0001) surface states through surface termination
journal, September 2011


Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Bonding Nature in MgB 2
journal, August 2001

  • Nishibori, Eiji; Takata, Masaki; Sakata, Makoto
  • Journal of the Physical Society of Japan, Vol. 70, Issue 8
  • DOI: 10.1143/JPSJ.70.2252

Structure analysis of new superconductor MgB 2
journal, April 2001


Spectroscopic evidence for anisotropic s -wave pairing symmetry in MgB 2
journal, November 2001


First-principles study of MgB 2 (0001) surfaces
journal, February 2002


Surface states and their possible role in the superconductivity of MgB 2
journal, October 2002


Type-1.5 Superconductivity
journal, March 2009


A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

β-Rhombohedral Boron: At the Crossroads of the Chemistry of Boron and the Physics of Frustration
journal, March 2013

  • Ogitsu, Tadashi; Schwegler, Eric; Galli, Giulia
  • Chemical Reviews, Vol. 113, Issue 5
  • DOI: 10.1021/cr300356t

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Tunneling spectroscopy and magnetization measurements of the superconducting properties of MgB 2
journal, May 2001


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Geometrical frustration in an elemental solid: An Ising model to explain the defect structure of β -rhombohedral boron
journal, January 2010


The crystal structure of a simple rhombohedral form of boron
journal, July 1959


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
journal, September 2012

  • Klüpfel, Simon; Klüpfel, Peter; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4752229

Direct observation of nanometer-scale Mg- and B-oxide phases at grain boundaries in MgB2
journal, September 2001

  • Klie, R. F.; Idrobo, J. C.; Browning, N. D.
  • Applied Physics Letters, Vol. 79, Issue 12
  • DOI: 10.1063/1.1404127

Surface and image-potential states on MgB 2 ( 0001 ) surfaces
journal, October 2001


Van der Waals heterostructures
journal, July 2013

  • Geim, A. K.; Grigorieva, I. V.
  • Nature, Vol. 499, Issue 7459, p. 419-425
  • DOI: 10.1038/nature12385

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Beyond Eliashberg Superconductivity in MgB 2 : Anharmonicity, Two-Phonon Scattering, and Multiple Gaps
journal, August 2001


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Specific Heat of Mg 11 B 2 : Evidence for a Second Energy Gap
journal, July 2001


Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Scanning Tunneling Spectroscopy in MgB 2
journal, May 2001


Lattice properties of MgB 2 versus temperature and pressure
journal, May 2001


Tunneling Spectroscopy in Small Grains of Superconducting MgB 2
journal, June 2001


Quasiparticle state density on the surface of superconducting thin films of MgB 2
journal, December 2002


The bond ionicity of MB 2 (M = Mg, Ti, V, Cr, Mn, Zr, Hf, Ta, Al and Y)
journal, July 2001


Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Superconductivity of MgB 2 : Covalent Bonds Driven Metallic
journal, May 2001


Auger electron spectroscopy study of MgB2 surface
journal, January 2003


The origin of the anomalous superconducting properties of MgB2
journal, August 2002

  • Choi, Hyoung Joon; Roundy, David; Sun, Hong
  • Nature, Vol. 418, Issue 6899
  • DOI: 10.1038/nature00898

Growth of high-quality large-area MgB 2 thin films by reactive evaporation
journal, March 2006


Coexistence of covalent and metallic bonding in the boron intercalation superconductor MgB 2
journal, August 2001


Tunneling and electronic structure of the two-gap superconductor MgB 2
journal, August 2015


Single-crystal MgB2 hexagonal microprisms via hybrid physical-chemical vapor deposition
journal, January 2011

  • Chen, Weimeng; Liu, Wei; Chen, Chinping
  • CrystEngComm, Vol. 13, Issue 12
  • DOI: 10.1039/c1ce05272a

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.