First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure

Sheremetyeva, Natalya; Tristant, Damien; Yoshimura, Anthony; Gray, Jason; Liang, Liangbo; Meunier, Vincent

doi:10.1103/PhysRevB.100.214101

Title: First-principles study of the thermodynamic and vibrational properties of ${ReS}_{2}$ under pressure

Abstract

Density functional theory is used to investigate the effect of hydrostatic pressure on the structural, energetic, electronic, and vibrational properties of bulk ReS2. The phase transition from the distorted 1T phase to the high-pressure distorted 1T' phase is rationalized based on the evaluation of their thermodynamic potentials. Furthermore, the electronic band gap of the 1T phase is shown to undergo a nearly direct to indirect transition at about 9 GPa, while the 1T' phase is found to remain a robust nearly direct band-gap material under pressure. The computational analysis of the vibrational properties of both ReS₂ phases reproduces existing experimental Raman spectroscopy data for ω vs P trends and provides a path towards an accurate phase discrimination using infrared spectroscopy, inelastic neutron, and x-ray scattering.

Authors:

^[1];

^[1]; Yoshimura, Anthony ^[1];

^[1];

^[2];

^[1]

Rensselaer Polytechnic Inst., Troy, NY (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue Dec 03 00:00:00 EST 2019

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE; National Science Foundation (NSF)

OSTI Identifier:: 1606909

Grant/Contract Number:: AC05-00OR22725; EFRI-1542707

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 100; Journal Issue: 21; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; phonons; pressure effects; transition-metal dichalcogenide; density functional theory; first-principles calculations; ReS2; high pressure; phase transition

Citation Formats


                    Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, and Meunier, Vincent. First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevB.100.214101.

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                    Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, & Meunier, Vincent. First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure.  United States.  https://doi.org/10.1103/PhysRevB.100.214101

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                    Sheremetyeva, Natalya, Tristant, Damien, Yoshimura, Anthony, Gray, Jason, Liang, Liangbo, and Meunier, Vincent. Tue .  
"First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure".  United States.  https://doi.org/10.1103/PhysRevB.100.214101.  https://www.osti.gov/servlets/purl/1606909.

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@article{osti_1606909,

  title        = {First-principles study of the thermodynamic and vibrational properties of ReS2 under pressure},

  author       = {Sheremetyeva, Natalya and Tristant, Damien and Yoshimura, Anthony and Gray, Jason and Liang, Liangbo and Meunier, Vincent},

  abstractNote = {Density functional theory is used to investigate the effect of hydrostatic pressure on the structural, energetic, electronic, and vibrational properties of bulk ReS2. The phase transition from the distorted 1T phase to the high-pressure distorted 1T' phase is rationalized based on the evaluation of their thermodynamic potentials. Furthermore, the electronic band gap of the 1T phase is shown to undergo a nearly direct to indirect transition at about 9 GPa, while the 1T' phase is found to remain a robust nearly direct band-gap material under pressure. The computational analysis of the vibrational properties of both ReS2 phases reproduces existing experimental Raman spectroscopy data for ω vs P trends and provides a path towards an accurate phase discrimination using infrared spectroscopy, inelastic neutron, and x-ray scattering.},

  doi          = {10.1103/PhysRevB.100.214101},

  journal      = {Physical Review B},

  number       = 21,

  volume       = 100,

  place        = {United States},

  year         = {Tue Dec 03 00:00:00 EST 2019},

  month        = {Tue Dec 03 00:00:00 EST 2019}

}

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The orthorhombic perovskite iridate SrIr_0.8Sn_0.2O₃ is reported to be a new candidate of Slater insulator at low temperatures. Here, we present optical spectroscopy measurements on SrIr_0.8Sn_0.2O₃ at different temperatures (T) across the paramagnetic-antiferromagnetic phase transition. The low energy reflectivity decreases with reducing T. Six phonon peaks in the spectrum at low T are visible at room temperature, indicating the absence of crystal structure phase transition from 300 K to 10 K. The real part of conductivity spectra σ₁ (ω) are obtained by employing the standard Kramers-Kronig transformation. In the paramagnetic state at room temperature, σ₁ (ω) reaches a limiting valuemore »« less
Cited by 1
https://doi.org/10.1103/physrevb.100.045101

Full Text Available
Magnetic and magnetocaloric properties of $HoCr O_{3}$ tuned by selective rare-earth doping

Journal Article Yin, Shiqi ; Seehra, Mohindar S. ; Guild, Curtis J. ; ... - Physical Review B

Rmore »« less
Cited by 35
https://doi.org/10.1103/PhysRevB.95.184421

Full Text Available
In situ synchrotron diffraction of pressure-induced phase transition in ${DyPO}_{4}$ under variable hydrostaticity

Journal Article Sharma, Jai ; Musselman, Matthew ; Haberl, Bianca ; ... - Physical Review B

In situ synchrotron x-ray diffraction was conducted on polycrystalline DyPO₄ to elucidate the details of the pressure-induced transition from the xenotime polymorph to the monazite polymorph. We used three different pressure-transmitting media (neon, a 16:3:1 methanol-ethanol-water mixture, and potassium chloride) to investigate the effect of hydrostaticity on the phase behavior. Specifically, our data clearly show a hydrostatic onset pressure of the xenotime-monazite transition of 9.1 GPa, considerably lower than the 15.3 GPa previously determined by Raman spectroscopy. Based on (quasi)hydrostatic data taken in a neon environment, third-order Birch-Murnaghan equation-of-state fits give a xenotime bulk modulus of 144 GPa and amore »« less
https://doi.org/10.1103/physrevb.103.184105

Full Text Available
Pressure effect on the electronic, structural, and vibrational properties of layered $2 H - {MoTe}_{2}$

Journal Article Zhao, Xiao-Miao ; Liu, Han-yu ; Goncharov, Alexander F. ; ... - Physical Review B

Layered molybdenum dichalchogenides differ from the classic example of bilayer graphene with their unique electronic properties: the application of pressure can continuously tune electronic structure since the band gap is controlled by delicate interlayer interaction. In this work, we have performed measurements of Raman scattering, synchrotron x-ray diffraction, electrical conductivity, and Hall coefficient combined with density functional theory calculations to synthetically study the pressure effect on $2H$-MoTe₂. Both the experiments and calculations consistently demonstrate that MoTe2 undergoes a semiconductor-to-metallic (S-M) transition above 10 GPa. Unlike MoS₂, the S-M transition is driven by the gradual tunability of electric structure and bandmore »« less
Cited by 18
https://doi.org/10.1103/physrevb.99.024111

Full Text Available
Superconductivity in semimetallic $B i_{3} O_{2} S_{3}$

Journal Article Li, L. ; Parker, D. ; Babkevich, P. ; ... - Physical Review. B, Condensed Matter and Materials Physics

We report in this paper a further investigation on the thermodynamic and transport properties, and an assessment of theoretical calculations, for the BiS₂-layered Bi₃O₂S₃ superconductor. The polycrystalline sample is synthesized with a superconducting transition temperature of T_c^onset=5.75K and T_c^zero=4.03K (≈Tc^mag) that drops to 3.3 K by applying a hydrostatic pressure of 6 kbar. Density-of-states (DOS) calculations give substantial hybridization between Bi, O, and S, with Bi the largest component of DOS, which supports the idea that the BiS₂ layer is relevant for producing electron-phonon coupling. An analysis of previously published specific heat data for Bi₃O₂S₃ is additionally suggestive of amore »« less
Cited by 11
https://doi.org/10.1103/PhysRevB.91.104511

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Title: First-principles study of the thermodynamic and vibrational properties of ReS 2 under pressure

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Phonon Anharmonicity in Few-Layer Black Phosphorus journal, August 2019

Charge-Density Wave and Superconducting Dome in TiSe 2 from Electron-Phonon Interaction journal, May 2011

Inelastic neutron scattering study of acoustic phonons of black phosphorus journal, November 1982

Projector augmented-wave method journal, December 1994

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene journal, March 2013

Pressure-induced metallization and superconducting phase in ReS 2 journal, March 2017

Emergence of coherence in the charge-density wave state of 2H-NbSe₂ text, January 2015

Van der Waals density functionals applied to solids journal, May 2011

Electroluminescence from indirect band gap semiconductor ReS 2 journal, October 2016

Shear-Induced Isostructural Phase Transition and Metallization of Layered Tungsten Disulfide under Nonhydrostatic Compression journal, February 2016

Raman vibrational spectra of bulk to monolayer Re S 2 with lower symmetry journal, August 2015

Finite Deformations of an Elastic Solid journal, April 1937

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

Finite Elastic Strain of Cubic Crystals journal, June 1947

Emergence of coherence in the charge-density wave state of 2H-NbSe2 journal, February 2015

Quantum Interference Effects in Resonant Raman Spectroscopy of Single- and Triple-Layer MoTe 2 from First-Principles journal, March 2017

High pressure X-ray diffraction study of ReS2 journal, November 2010

Chemical accuracy for the van der Waals density functional journal, December 2009

A review on mechanics and mechanical properties of 2D materials—Graphene and beyond journal, May 2017

Integrated digital inverters based on two-dimensional anisotropic ReS2 field-effect transistors journal, May 2015

Lattice dynamics of hexagonal Mo S 2 studied by neutron scattering journal, July 1975

Group 6 transition metal dichalcogenide nanomaterials: synthesis, applications and future perspectives journal, January 2018

Lattice Dynamics of Pyrolytic Graphite journal, June 1972

Recent development of two-dimensional transition metal dichalcogenides and their applications journal, April 2017

Electronic transport properties of transition metal dichalcogenide field-effect devices: surface and interface effects journal, January 2015

Theoretical and Experimental Insight into the Mechanism for Spontaneous Vertical Growth of ReS 2 Nanosheets journal, May 2018

Pressure-induced structural and electronic transitions, metallization, and enhanced visible-light responsiveness in layered rhenium disulphide journal, June 2018

Modulation of Metal and Insulator States in 2D Ferromagnetic VS 2 by van der Waals Interaction Engineering journal, June 2017

Finite temperature stability of single-layer black and blue phosphorus adsorbed on Au(1 1 1): a first-principles study journal, June 2018

Lattice-dynamical properties of black phosphorus under pressure studied by inelastic neutron scattering journal, September 1984

First-principles Raman spectra of MoS2, WS2 and their heterostructures journal, January 2014

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

Associated Lattice and Electronic Structural Evolutions in Compressed Multilayer ReS 2 journal, July 2017

Engineering Optical Absorption in Graphene and Other 2D Materials: Advances and Applications journal, July 2019

Theoretical investigations of the anisotropic optical properties of distorted 1 T ReS 2 and ReSe 2 monolayers, bilayers, and in the bulk limit journal, February 2018

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties journal, August 2020

Finite deformations of an elastic solid journal, May 1952

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

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

Pressure-Induced Metallization of Molybdenum Disulfide journal, July 2014

Effect of pressure on the Raman-active modes of zircon (ZrSiO4): a first-principles study journal, July 2017

Lattice Vibrations in Pyrolitic Graphite journal, November 1962

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide journal, June 2015

Narrow-band anisotropic electronic structure of ReS 2 journal, August 2017

Phonon dispersion in MoS 2 journal, April 2019

Review on the Raman spectroscopy of different types of layered materials journal, January 2016

Novel Mechanism of a Charge Density Wave in a Transition Metal Dichalcogenide journal, November 2007

Low-Frequency Shear and Layer-Breathing Modes in Raman Scattering of Two-Dimensional Materials journal, October 2016

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

Strong exciton regulation of Raman scattering in monolayer MoS 2 journal, October 2018

First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives journal, May 2005

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Pressure-Modulated Conductivity, Carrier Density, and Mobility of Multilayered Tungsten Disulfide journal, August 2015

Pressure Induced Effects on the Fermi Surface of Superconducting 2 H − NbSe 2 journal, September 2005

Raman spectroscopy of two-dimensional material under high pressure: Black phosphorus ultrathin film, phosphorene journal, April 2017

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

Metal to Insulator Quantum-Phase Transition in Few-Layered ReS 2 journal, November 2015

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

First principles phonon calculations in materials science journal, November 2015

Ab initio lattice dynamics of diamond journal, August 1993

Superconductivity in Pristine 2 H a − MoS 2 at Ultrahigh Pressure journal, January 2018

Temperature-dependent excitonic effects in the optical properties of single-layer MoS 2 journal, April 2016

Vibrational Properties of Hexagonal Boron Nitride: Inelastic X-Ray Scattering and Ab Initio Calculations journal, March 2007

Intricate Resonant Raman Response in Anisotropic ReS 2 journal, September 2017

AFLOW: An automatic framework for high-throughput materials discovery journal, June 2012

High-pressure Raman spectroscopy of graphene journal, August 2009

Charge transport and mobility engineering in two-dimensional transition metal chalcogenide semiconductors journal, January 2016

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

Linearly Polarized Excitons in Single- and Few-Layer ReS 2 Crystals journal, December 2015

Advent of 2D Rhenium Disulfide (ReS 2 ): Fundamentals to Applications journal, January 2017

Raman anomalies as signatures of pressure induced electronic topological and structural transitions in black phosphorus: Experiments and theory journal, September 2017

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide journal, May 2014

Electronic Band Structure of Rhenium Dichalcogenides journal, March 2018

In-Plane Anisotropy in Mono- and Few-Layer ReS 2 Probed by Raman Spectroscopy and Scanning Transmission Electron Microscopy journal, August 2015

Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling journal, February 2014

Implementation and performance of the frequency-dependent G W method within the PAW framework journal, July 2006

Title: First-principles study of the thermodynamic and vibrational properties of ${ReS}_{2}$ under pressure

Generalized Gradient Approximation Made Simple
journal, October 1996

Phonon Anharmonicity in Few-Layer Black Phosphorus
journal, August 2019

Charge-Density Wave and Superconducting Dome in ${TiSe}_{2}$ from Electron-Phonon Interaction
journal, May 2011

Inelastic neutron scattering study of acoustic phonons of black phosphorus
journal, November 1982

Projector augmented-wave method
journal, December 1994

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene
journal, March 2013

Pressure-induced metallization and superconducting phase in ReS 2
journal, March 2017

Emergence of coherence in the charge-density wave state of 2H-NbSe₂
text, January 2015

Van der Waals density functionals applied to solids
journal, May 2011

Electroluminescence from indirect band gap semiconductor ReS ₂
journal, October 2016

Shear-Induced Isostructural Phase Transition and Metallization of Layered Tungsten Disulfide under Nonhydrostatic Compression
journal, February 2016

Raman vibrational spectra of bulk to monolayer $Re S_{2}$ with lower symmetry
journal, August 2015

Finite Deformations of an Elastic Solid
journal, April 1937

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

Finite Elastic Strain of Cubic Crystals
journal, June 1947

Emergence of coherence in the charge-density wave state of 2H-NbSe2
journal, February 2015

Quantum Interference Effects in Resonant Raman Spectroscopy of Single- and Triple-Layer MoTe ₂ from First-Principles
journal, March 2017

High pressure X-ray diffraction study of ReS2
journal, November 2010

Chemical accuracy for the van der Waals density functional
journal, December 2009

A review on mechanics and mechanical properties of 2D materials—Graphene and beyond
journal, May 2017

Integrated digital inverters based on two-dimensional anisotropic ReS2 field-effect transistors
journal, May 2015

Lattice dynamics of hexagonal Mo $S_{2}$ studied by neutron scattering
journal, July 1975

Group 6 transition metal dichalcogenide nanomaterials: synthesis, applications and future perspectives
journal, January 2018

Lattice Dynamics of Pyrolytic Graphite
journal, June 1972

Recent development of two-dimensional transition metal dichalcogenides and their applications
journal, April 2017

Electronic transport properties of transition metal dichalcogenide field-effect devices: surface and interface effects
journal, January 2015

Theoretical and Experimental Insight into the Mechanism for Spontaneous Vertical Growth of ReS ₂ Nanosheets
journal, May 2018

Pressure-induced structural and electronic transitions, metallization, and enhanced visible-light responsiveness in layered rhenium disulphide
journal, June 2018

Modulation of Metal and Insulator States in 2D Ferromagnetic VS ₂ by van der Waals Interaction Engineering
journal, June 2017

Finite temperature stability of single-layer black and blue phosphorus adsorbed on Au(1 1 1): a first-principles study
journal, June 2018

Lattice-dynamical properties of black phosphorus under pressure studied by inelastic neutron scattering
journal, September 1984

First-principles Raman spectra of MoS2, WS2 and their heterostructures
journal, January 2014

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

Associated Lattice and Electronic Structural Evolutions in Compressed Multilayer ReS ₂
journal, July 2017

Engineering Optical Absorption in Graphene and Other 2D Materials: Advances and Applications
journal, July 2019

Theoretical investigations of the anisotropic optical properties of distorted $1 T {ReS}_{2}$ and ${ReSe}_{2}$ monolayers, bilayers, and in the bulk limit
journal, February 2018

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020

Finite deformations of an elastic solid
journal, May 1952

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

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

Pressure-Induced Metallization of Molybdenum Disulfide
journal, July 2014

Effect of pressure on the Raman-active modes of zircon (ZrSiO4): a first-principles study
journal, July 2017

Lattice Vibrations in Pyrolitic Graphite
journal, November 1962

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide
journal, June 2015

Narrow-band anisotropic electronic structure of ${ReS}_{2}$
journal, August 2017

Phonon dispersion in ${MoS}_{2}$
journal, April 2019

Review on the Raman spectroscopy of different types of layered materials
journal, January 2016

Novel Mechanism of a Charge Density Wave in a Transition Metal Dichalcogenide
journal, November 2007

Low-Frequency Shear and Layer-Breathing Modes in Raman Scattering of Two-Dimensional Materials
journal, October 2016

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Strong exciton regulation of Raman scattering in monolayer ${MoS}_{2}$
journal, October 2018

First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
journal, May 2005

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Pressure-Modulated Conductivity, Carrier Density, and Mobility of Multilayered Tungsten Disulfide
journal, August 2015

Pressure Induced Effects on the Fermi Surface of Superconducting $2 H − {NbSe}_{2}$
journal, September 2005

Raman spectroscopy of two-dimensional material under high pressure: Black phosphorus ultrathin film, phosphorene
journal, April 2017

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

Metal to Insulator Quantum-Phase Transition in Few-Layered ReS ₂
journal, November 2015

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

First principles phonon calculations in materials science
journal, November 2015

Ab initio lattice dynamics of diamond
journal, August 1993

Superconductivity in Pristine $2 H_{a} − {MoS}_{2}$ at Ultrahigh Pressure
journal, January 2018

Temperature-dependent excitonic effects in the optical properties of single-layer ${MoS}_{2}$
journal, April 2016

Vibrational Properties of Hexagonal Boron Nitride: Inelastic X-Ray Scattering and Ab Initio Calculations
journal, March 2007

Intricate Resonant Raman Response in Anisotropic ReS ₂
journal, September 2017

AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012

High-pressure Raman spectroscopy of graphene
journal, August 2009

Charge transport and mobility engineering in two-dimensional transition metal chalcogenide semiconductors
journal, January 2016

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

Linearly Polarized Excitons in Single- and Few-Layer ReS ₂ Crystals
journal, December 2015

Advent of 2D Rhenium Disulfide (ReS ₂ ): Fundamentals to Applications
journal, January 2017

Raman anomalies as signatures of pressure induced electronic topological and structural transitions in black phosphorus: Experiments and theory
journal, September 2017

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide
journal, May 2014

Electronic Band Structure of Rhenium Dichalcogenides
journal, March 2018

In-Plane Anisotropy in Mono- and Few-Layer ReS ₂ Probed by Raman Spectroscopy and Scanning Transmission Electron Microscopy
journal, August 2015

Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling
journal, February 2014

Implementation and performance of the frequency-dependent $G W$ method within the PAW framework
journal, July 2006

The dichalcogenides of technetium and rhenium
journal, May 1971

Polytypism and unexpected strong interlayer coupling in two-dimensional layered ReS ₂
journal, January 2016