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Title: Phase stability and interlayer interaction of blue phosphorene

In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. Here, we find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be described by van der Waals (vdW) interactions alone within the density functional theory framework. Specifically, while some vdW density functionals produced reasonable binding curves, none of them could provide a correct, even qualitatively, description of charge redistribution due to interlayer binding. We also show that small systematic errors in common practice QMC calculations, such as the choice of optimized geometry and finite-size corrections, are non-negligible given the energy and length scales of this problem. We mitigate some of the major sources of error and report QMC-optimized lattice constant, stacking, and interlayer binding energy for blue phosphorus. Finally, it is strongly suggested that these considerations are important and quite general in the modeling of two-dimensional phosphorus allotropes.
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [2] ;  [3] ;  [4]
  1. Konkuk Univ., Seoul (Korea). Dept. of Physics
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). HEDP Theory Dept.
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Division
  4. Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Division and Leadership Computing Facility
Publication Date:
Report Number(s):
SAND-2018-4318J
Journal ID: ISSN 2469-9950; PRBMDO; 662697
Grant/Contract Number:
AC04-94AL85000; NA0003525
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1467391
Alternate Identifier(s):
OSTI ID: 1466416

Ahn, Jeonghwan, Hong, Iuegyun, Kwon, Yongkyung, Clay, Raymond C., Shulenburger, Luke, Shin, Hyeondeok, and Benali, Anouar. Phase stability and interlayer interaction of blue phosphorene. United States: N. p., Web. doi:10.1103/PhysRevB.98.085429.
Ahn, Jeonghwan, Hong, Iuegyun, Kwon, Yongkyung, Clay, Raymond C., Shulenburger, Luke, Shin, Hyeondeok, & Benali, Anouar. Phase stability and interlayer interaction of blue phosphorene. United States. doi:10.1103/PhysRevB.98.085429.
Ahn, Jeonghwan, Hong, Iuegyun, Kwon, Yongkyung, Clay, Raymond C., Shulenburger, Luke, Shin, Hyeondeok, and Benali, Anouar. 2018. "Phase stability and interlayer interaction of blue phosphorene". United States. doi:10.1103/PhysRevB.98.085429.
@article{osti_1467391,
title = {Phase stability and interlayer interaction of blue phosphorene},
author = {Ahn, Jeonghwan and Hong, Iuegyun and Kwon, Yongkyung and Clay, Raymond C. and Shulenburger, Luke and Shin, Hyeondeok and Benali, Anouar},
abstractNote = {In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. Here, we find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be described by van der Waals (vdW) interactions alone within the density functional theory framework. Specifically, while some vdW density functionals produced reasonable binding curves, none of them could provide a correct, even qualitatively, description of charge redistribution due to interlayer binding. We also show that small systematic errors in common practice QMC calculations, such as the choice of optimized geometry and finite-size corrections, are non-negligible given the energy and length scales of this problem. We mitigate some of the major sources of error and report QMC-optimized lattice constant, stacking, and interlayer binding energy for blue phosphorus. Finally, it is strongly suggested that these considerations are important and quite general in the modeling of two-dimensional phosphorus allotropes.},
doi = {10.1103/PhysRevB.98.085429},
journal = {Physical Review B},
number = 8,
volume = 98,
place = {United States},
year = {2018},
month = {8}
}

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

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188