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

Buda, I. G.; Lane, C.; Barbiellini, B.; Ruzsinszky, A.; Sun, J.; Bansil, A.

doi:10.1038/srep44766

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

Abstract

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.

Authors:

Buda, I. G. ^[1]; Lane, C. ^[1]; Barbiellini, B. ^[1]; Ruzsinszky, A. ^[2]; Sun, J. ^[3]; Bansil, A. ^[1]

Northeastern Univ., Boston, MA (United States). Dept. of Physics
Temple Univ., Philadelphia, PA (United States). Dept. of Physics
Univ. of Texas, El Paso, TX (United States). Dept. of Physics

Publication Date:: Thu Mar 23 00:00:00 EDT 2017

Research Org.:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Northeastern Univ., Boston, MA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Center for Computational Design of Functional Layered Materials (CCDM); National Energy Research Scientific Computing Center (NERSC)

OSTI Identifier:: 1423570

Grant/Contract Number:: FG02-07ER46352; AC02-05CH11231; SC0012575

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 7; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Electronic properties and materials; Surfaces; interfaces and thin films

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.

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                    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.  https://doi.org/10.1038/srep44766

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                    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.  https://doi.org/10.1038/srep44766.  https://www.osti.gov/servlets/purl/1423570.

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@article{osti_1423570,

  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 = {We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.},

  doi          = {10.1038/srep44766},

  journal      = {Scientific Reports},

  number       = ,

  volume       = 7,

  place        = {United States},

  year         = {Thu Mar 23 00:00:00 EDT 2017},

  month        = {Thu Mar 23 00:00:00 EDT 2017}

}

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text, January 2019

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DOI: 10.48550/arxiv.1901.09460

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DOI: 10.1038/s41699-019-0102-x

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

Abstract

Citation Formats

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

Generalized Gradient Approximation Made Simple journal, October 1996

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

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

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

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional preprint, January 2015

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

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

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

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

Jacob’s ladder of density functional approximations for the exchange-correlation energy conference, January 2001

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

Two Dimensional Atomic Crystals text, January 2005

The Compressibility of Media under Extreme Pressures journal, September 1944

An Information Theory-Inspired Strategy for Design of Re-programmable Encrypted Graphene-based Coding Metasurfaces at Terahertz Frequencies journal, April 2018

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

Nonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations journal, October 2015

Structural and Electronic Properties of Graphene and Silicene: An FP-(L)APW+lo Study text, January 2011

The electronic properties of graphene journal, January 2009

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

Random-phase approximation and its applications in computational chemistry and materials science text, January 2012

Observation of monolayer valence band spin-orbit effect and induced quantum well states (QWS) in MoX2 text, January 2013

Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids text, January 2003

Epitaxial growth of two-dimensional stanene journal, August 2015

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

Twist-tailoring Coulomb correlations in van der Waals homobilayers text, January 2020

Strongly Constrained and Appropriately Normed Semilocal Density Functional journal, July 2015

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

The electronic properties of graphene text, January 2007

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

Graphene-based topological insulator with an intrinsic bulk band gap above room temperature text, January 2013

Superior mechanical flexibility of phosphorene and few-layer black phosphorus text, January 2014

k.p theory for two-dimensional transition metal dichalcogenide semiconductors text, January 2014

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus text, January 2015

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

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry preprint, January 2009

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

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus text, January 2014

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

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

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

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

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

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

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

Inhomogeneous Electron Gas journal, November 1964

Two-dimensional atomic crystals journal, July 2005

Inhomogeneous Electron Gas journal, March 1973

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

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

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

Structural and Electronic Properties of Graphene and Silicene: An FP-(L)APW+lo Study conference, January 2010

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

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Fourteen easy lessons in density functional theory journal, August 2010

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

Epitaxial Growth of Two-Dimensional Stanene text, January 2015

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

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

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

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

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

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

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

Epitaxial growth of two-dimensional stanene journal, August 2015

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

A half century of density functional theory journal, July 2015

The Compressibility of Media under Extreme Pressures journal, September 1944

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

Generalized Gradient Approximation Made Simple
journal, October 1996

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

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

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

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional
preprint, January 2015

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

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

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

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

Jacob’s ladder of density functional approximations for the exchange-correlation energy
conference, January 2001

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

Two Dimensional Atomic Crystals
text, January 2005

The Compressibility of Media under Extreme Pressures
journal, September 1944

An Information Theory-Inspired Strategy for Design of Re-programmable Encrypted Graphene-based Coding Metasurfaces at Terahertz Frequencies
journal, April 2018

Energetics of ${MnO}_{2}$ polymorphs in density functional theory
journal, January 2016

Nonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations
journal, October 2015

Structural and Electronic Properties of Graphene and Silicene: An FP-(L)APW+lo Study
text, January 2011

The electronic properties of graphene
journal, January 2009

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

Random-phase approximation and its applications in computational chemistry and materials science
text, January 2012

Observation of monolayer valence band spin-orbit effect and induced quantum well states (QWS) in MoX2
text, January 2013

Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
text, January 2003

Epitaxial growth of two-dimensional stanene
journal, August 2015

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

Twist-tailoring Coulomb correlations in van der Waals homobilayers
text, January 2020

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journal, July 2015

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journal, November 1965

The electronic properties of graphene
text, January 2007

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

Graphene-based topological insulator with an intrinsic bulk band gap above room temperature
text, January 2013

Superior mechanical flexibility of phosphorene and few-layer black phosphorus
text, January 2014

k.p theory for two-dimensional transition metal dichalcogenide semiconductors
text, January 2014

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
text, January 2015

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

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
preprint, January 2009

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

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
text, January 2014

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

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

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

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

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

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

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

Inhomogeneous Electron Gas
journal, November 1964

Two-dimensional atomic crystals
journal, July 2005

Inhomogeneous Electron Gas
journal, March 1973

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

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

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

Structural and Electronic Properties of Graphene and Silicene: An FP-(L)APW+lo Study
conference, January 2010

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

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

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

Epitaxial Growth of Two-Dimensional Stanene
text, January 2015

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

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

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

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

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

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

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

Epitaxial growth of two-dimensional stanene
journal, August 2015

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

A half century of density functional theory
journal, July 2015

The Compressibility of Media under Extreme Pressures
journal, September 1944

Effects of gradient corrections on electronic structure in metals
journal, September 1990

Spin–orbit coupling in the band structure of monolayer WSe ₂
journal, April 2015

Corrigendum: k.p theory for two-dimensional transition metal dichalcogenide semiconductors (2015 2D Mater. 2 022001)
journal, November 2015