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

Title: Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Northeastern Univ., Boston, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Center for Computational Design of Functional Layered Materials (CCDM); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
OSTI Identifier:
1388087
DOE Contract Number:  
FG02-07ER46352; AC02-05CH11231; SC0012575
Resource Type:
Journal Article
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Buda, I. G., Lane, C., Barbiellini, B., Ruzsinszky, A., Sun, J., and Bansil, A. Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional. United States: N. p., 2017. Web. doi:10.1038/srep44766.
Buda, I. G., Lane, C., Barbiellini, B., Ruzsinszky, A., Sun, J., & Bansil, A. Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional. United States. doi:10.1038/srep44766.
Buda, I. G., Lane, C., Barbiellini, B., Ruzsinszky, A., Sun, J., and Bansil, A. Thu . "Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional". United States. doi:10.1038/srep44766.
@article{osti_1388087,
title = {Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional},
author = {Buda, I. G. and Lane, C. and Barbiellini, B. and Ruzsinszky, A. and Sun, J. and Bansil, A.},
abstractNote = {},
doi = {10.1038/srep44766},
journal = {Scientific Reports},
issn = {2045-2322},
number = ,
volume = 7,
place = {United States},
year = {2017},
month = {3}
}

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

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
journal, July 2009


More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
journal, May 2016


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

Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS 2 systems
journal, March 2013


Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
journal, May 1976


Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Colloquium : Topological band theory
journal, June 2016


Computational Screening of 2D Materials for Photocatalysis
journal, March 2015

  • Singh, Arunima K.; Mathew, Kiran; Zhuang, Houlong L.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 6
  • DOI: 10.1021/jz502646d

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


Finite Elastic Strain of Cubic Crystals
journal, June 1947


Band structure of MoS 2 , MoSe 2 , and α MoTe 2 : Angle-resolved photoelectron spectroscopy and ab initio calculations
journal, November 2001


Direct versus indirect band gap emission and exciton-exciton annihilation in atomically thin molybdenum ditelluride ( MoTe 2 )
journal, August 2016

  • Froehlicher, Guillaume; Lorchat, Etienne; Berciaud, Stéphane
  • Physical Review B, Vol. 94, Issue 8
  • DOI: 10.1103/PhysRevB.94.085429

k · p theory for two-dimensional transition metal dichalcogenide semiconductors
journal, April 2015


Large spin splitting in the conduction band of transition metal dichalcogenide monolayers
journal, December 2013


Lattice Constants of Graphite at Low Temperatures
journal, October 1955


The Compressibility of Media under Extreme Pressures
journal, September 1944

  • Murnaghan, F. D.
  • Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
  • DOI: 10.1073/pnas.30.9.244

The density functional formalism, its applications and prospects
journal, July 1989


Energetics of MnO 2 polymorphs in density functional theory
journal, January 2016


Fate of the Resonating Valence Bond in Graphene
journal, August 2011


The electronic properties of graphene
journal, January 2009

  • Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.
  • Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162
  • DOI: 10.1103/RevModPhys.81.109

Refinement of the crystal structure of black phosphorus
journal, October 1965


Epitaxial growth of two-dimensional stanene
journal, August 2015

  • Zhu, Feng-feng; Chen, Wei-jiong; Xu, Yong
  • Nature Materials, Vol. 14, Issue 10
  • DOI: 10.1038/nmat4384

Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
journal, September 2006


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


Copper-Intercalated Birnessite as a Water Oxidation Catalyst
journal, November 2015


Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene
journal, September 2014


Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2
journal, December 2013


Gated silicene as a tunable source of nearly 100% spin-polarized electrons
journal, February 2013

  • Tsai, Wei-Feng; Huang, Cheng-Yi; Chang, Tay-Rong
  • Nature Communications, Vol. 4, Article No. 1500
  • DOI: 10.1038/ncomms2525

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012

  • Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
  • Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
  • DOI: 10.1038/nnano.2012.193

Random-phase approximation and its applications in computational chemistry and materials science
journal, June 2012

  • Ren, Xinguo; Rinke, Patrick; Joas, Christian
  • Journal of Materials Science, Vol. 47, Issue 21
  • DOI: 10.1007/s10853-012-6570-4

Ab initio molecular dynamics for open-shell transition metals
journal, November 1993


Graphene-Based Topological Insulator with an Intrinsic Bulk Band Gap above Room Temperature
journal, November 2013

  • Kou, Liangzhi; Yan, Binghai; Hu, Feiming
  • Nano Letters, Vol. 13, Issue 12
  • DOI: 10.1021/nl4037214

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


Resonating-valence-bond ground state of lithium nanoclusters
journal, January 2009


The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
journal, November 2015


Inhomogeneous Electron Gas
journal, November 1964


Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003


Two-dimensional atomic crystals
journal, July 2005

  • Novoselov, K. S.; Jiang, D.; Schedin, F.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 30, p. 10451-10453
  • DOI: 10.1073/pnas.0502848102

A half century of density functional theory
journal, July 2015


Structures and Chemical Properties of Silicene: Unlike Graphene
journal, November 2013

  • Jose, Deepthi; Datta, Ayan
  • Accounts of Chemical Research, Vol. 47, Issue 2
  • DOI: 10.1021/ar400180e

Electronic Structure of Epitaxial Single-Layer MoS 2
journal, January 2015


Growth and electronic structure of epitaxial single-layer WS 2 on Au(111)
journal, December 2015


Phase-engineered low-resistance contacts for ultrathin MoS2 transistors
journal, August 2014

  • Kappera, Rajesh; Voiry, Damien; Yalcin, Sibel Ebru
  • Nature Materials, Vol. 13, Issue 12, p. 1128-1134
  • DOI: 10.1038/nmat4080

Testing density functionals for structural phase transitions of solids under pressure: Si, SiO 2 , and Zr
journal, November 2013


Fourteen easy lessons in density functional theory
journal, August 2010

  • Perdew, John P.; Ruzsinszky, Adrienn
  • International Journal of Quantum Chemistry, Vol. 110, Issue 15
  • DOI: 10.1002/qua.22829

Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
journal, January 2015

  • Liu, Gui-Bin; Xiao, Di; Yao, Yugui
  • Chemical Society Reviews, Vol. 44, Issue 9
  • DOI: 10.1039/C4CS00301B

Thickness dependence of spin polarization and electronic structure of ultra-thin films of MoS2 and related transition-metal dichalcogenides
journal, September 2014

  • Chang, Tay-Rong; Lin, Hsin; Jeng, Horng-Tay
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06270

Superior mechanical flexibility of phosphorene and few-layer black phosphorus
journal, June 2014

  • Wei, Qun; Peng, Xihong
  • Applied Physics Letters, Vol. 104, Issue 25
  • DOI: 10.1063/1.4885215

Self-assembled 2D WSe2 thin films for photoelectrochemical hydrogen production
journal, July 2015

  • Yu, Xiaoyun; Prévot, Mathieu S.; Guijarro, Néstor
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8596

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
journal, August 2012

  • Sun, Jianwei; Xiao, Bing; Ruzsinszky, Adrienn
  • The Journal of Chemical Physics, Vol. 137, Issue 5
  • DOI: 10.1063/1.4742312

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
journal, July 2014

  • Qiao, Jingsi; Kong, Xianghua; Hu, Zhi-Xin
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5475

Observation of monolayer valence band spin-orbit effect and induced quantum well states in MoX2
journal, August 2014

  • Alidoust, Nasser; Bian, Guang; Xu, Su-Yang
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5673

Raman fingerprint for semi-metal WTe2 evolving from bulk to monolayer
journal, January 2016

  • Jiang, Y. C.; Gao, J.; Wang, L.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep19624

    Works referencing / citing this record:

    Pressure dependence of direct optical transitions in ReS2 and ReSe2
    journal, May 2019

    • Oliva, Robert; Laurien, Magdalena; Dybala, Filip
    • npj 2D Materials and Applications, Vol. 3, Issue 1
    • DOI: 10.1038/s41699-019-0102-x