Electronic, thermodynamics and mechanical properties of LaB6 from first-principles

Ivashchenko, V. I.; Turchi, P. E. A.; Shevchenko, V. I.; Medukh, N. R.; Leszczynski, Jerzy; Gorb, Leonid

doi:10.1016/j.physb.2017.12.044

Title: Electronic, thermodynamics and mechanical properties of LaB6 from first-principles

Authors:: Ivashchenko, V. I.; Turchi, P. E. A.; Shevchenko, V. I.; Medukh, N. R.; Leszczynski, Jerzy; Gorb, Leonid

Publication Date:: Thu Feb 01 00:00:00 EST 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1548959

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physica. B, Condensed Matter

Additional Journal Information:: Journal Name: Physica. B, Condensed Matter Journal Volume: 531 Journal Issue: C; Journal ID: ISSN 0921-4526

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Ivashchenko, V. I., Turchi, P. E. A., Shevchenko, V. I., Medukh, N. R., Leszczynski, Jerzy, and Gorb, Leonid. Electronic, thermodynamics and mechanical properties of LaB6 from first-principles.  Netherlands: N. p., 2018. 
Web.  doi:10.1016/j.physb.2017.12.044.

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                    Ivashchenko, V. I., Turchi, P. E. A., Shevchenko, V. I., Medukh, N. R., Leszczynski, Jerzy, & Gorb, Leonid. Electronic, thermodynamics and mechanical properties of LaB6 from first-principles.  Netherlands.  https://doi.org/10.1016/j.physb.2017.12.044

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                    Ivashchenko, V. I., Turchi, P. E. A., Shevchenko, V. I., Medukh, N. R., Leszczynski, Jerzy, and Gorb, Leonid. Thu .  
"Electronic, thermodynamics and mechanical properties of LaB6 from first-principles".  Netherlands.  https://doi.org/10.1016/j.physb.2017.12.044.

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@article{osti_1548959,

  title        = {Electronic, thermodynamics and mechanical properties of LaB6 from first-principles},

  author       = {Ivashchenko, V. I. and Turchi, P. E. A. and Shevchenko, V. I. and Medukh, N. R. and Leszczynski, Jerzy and Gorb, Leonid},

  abstractNote = {},

  doi          = {10.1016/j.physb.2017.12.044},

  journal      = {Physica. B, Condensed Matter},

  number       = C,

  volume       = 531,

  place        = {Netherlands},

  year         = {Thu Feb 01 00:00:00 EST 2018},

  month        = {Thu Feb 01 00:00:00 EST 2018}

}

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https://doi.org/10.1016/j.physb.2017.12.044

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Title: Electronic, thermodynamics and mechanical properties of LaB6 from first-principles

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB 6 and CeB 6 journal, September 2010

First-Principles Study of the Nonlinear Elasticity of Rare-Earth Hexaborides REB6 (RE = La, Ce) journal, October 2017

Elastic constants of LaB6 at room temperature journal, April 1977

Optical properties of Yb-doped LaB 6 from first-principles calculation journal, March 2016

Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis journal, June 2003

FT Raman Spectroscopy of Some Metal Hexaborides journal, October 1997

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

Specific heat of EuB6 journal, March 1980

Point-contact spectroscopy of the electron-phonon interaction in single-crystal LaB6 journal, April 1988

Role of polar optical phonon scattering in electrical resistivities of LaB 6 and ReO 3 (metallic conduction) journal, April 1976

First-principles calculation on the electronic structure and optical properties of laB6 journal, December 2010

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

The X-ray debye temperature of LaB6 journal, July 1987

Electronic structure, bulk and magnetic properties of MB6 and MB12 borides journal, September 2007

Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations journal, June 2015

XRD investigations of WSiN and LaB6 layers on GaAs journal, March 1996

Study of mechanical properties of LaB6 single crystal by nanoindentation journal, May 2013

Preparation of LaB6 single crystals from a boron-rich molten zone by the floating zone method journal, January 1993

Local Crystallization of ${\rm LaB}_{6}$ Yielding Compact, Strong Thermionic Electron Emission Source journal, October 2013

Spatial distribution of electrons near the Fermi level in the metallic LaB6 through accurate X-ray charge density study journal, January 2017

Phase stability, structural and elastic properties of C15-type Laves transition-metal compounds MCo2 from first-principles calculations journal, May 2015

Direct observation of LaB 6 (001) surface at high temperatures by x‐ray and ultraviolet photoelectron spectroscopy, low‐energy electron diffraction, Auger electron spectroscopy, and work‐function measurements journal, July 1979

Ab initio calculations of the electronic structure and bonding characteristics of LaB 6 journal, December 2005

Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition journal, August 2014

Simulations of pressure-induced phase transitions in amorphous Si x C 1 − x alloys journal, April 2005

Atomic force microscopy measurement of the Young’s modulus and hardness of single LaB6 nanowires journal, April 2008

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

ElaStic: A tool for calculating second-order elastic constants from first principles journal, August 2013

Localized vibrational mode analysis of the resistivity and specific heat of LaB 6 journal, June 2001

First-principles study of crystalline and amorphous AlMgB 14 -based materials journal, May 2016

Experimental study of lattice dynamics in LaB6 and YbB6 journal, January 1985

First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure journal, July 2016

First-principles lattice dynamical study of lanthanum nitride under pseudopotential approximation journal, October 2010

Correlation between hardness and elastic moduli of the covalent crystals journal, May 2011

Elastic properties and electronic structures of lanthanide hexaborides journal, September 2015

Thermal properties of CeB6 and LaB6 journal, February 1985

High-pressure Raman and x-ray diffraction studies on LaB 6 journal, November 2009

First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites journal, March 2015

Formation of extremely high current density LaB6 field emission arrays via e-beam deposition journal, September 2008

Structural refinement and thermal expansion of hexaborides journal, March 2004

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Generalized Gradient Approximation Made Simple
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Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides ${LaB}_{6}$ and ${CeB}_{6}$
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First-Principles Study of the Nonlinear Elasticity of Rare-Earth Hexaborides REB6 (RE = La, Ce)
journal, October 2017

Elastic constants of LaB6 at room temperature
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Optical properties of Yb-doped LaB ₆ from first-principles calculation
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Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis
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FT Raman Spectroscopy of Some Metal Hexaborides
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Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Specific heat of EuB6
journal, March 1980

Point-contact spectroscopy of the electron-phonon interaction in single-crystal LaB6
journal, April 1988

Role of polar optical phonon scattering in electrical resistivities of LaB ₆ and ReO ₃ (metallic conduction)
journal, April 1976

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journal, December 2010

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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The X-ray debye temperature of LaB6
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Electronic structure, bulk and magnetic properties of MB6 and MB12 borides
journal, September 2007

Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations
journal, June 2015

XRD investigations of WSiN and LaB6 layers on GaAs
journal, March 1996

Study of mechanical properties of LaB6 single crystal by nanoindentation
journal, May 2013

Preparation of LaB6 single crystals from a boron-rich molten zone by the floating zone method
journal, January 1993

Local Crystallization of ${\rm LaB}_{6}$ Yielding Compact, Strong Thermionic Electron Emission Source
journal, October 2013

Spatial distribution of electrons near the Fermi level in the metallic LaB6 through accurate X-ray charge density study
journal, January 2017

Phase stability, structural and elastic properties of C15-type Laves transition-metal compounds MCo2 from first-principles calculations
journal, May 2015

Direct observation of LaB ₆ (001) surface at high temperatures by x‐ray and ultraviolet photoelectron spectroscopy, low‐energy electron diffraction, Auger electron spectroscopy, and work‐function measurements
journal, July 1979

Ab initio calculations of the electronic structure and bonding characteristics of ${LaB}_{6}$
journal, December 2005

Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition
journal, August 2014

Simulations of pressure-induced phase transitions in amorphous ${Si}_{x} C_{1 - x}$ alloys
journal, April 2005

Atomic force microscopy measurement of the Young’s modulus and hardness of single LaB6 nanowires
journal, April 2008

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

ElaStic: A tool for calculating second-order elastic constants from first principles
journal, August 2013

Localized vibrational mode analysis of the resistivity and specific heat of ${LaB}_{6}$
journal, June 2001

First-principles study of crystalline and amorphous AlMgB ₁₄ -based materials
journal, May 2016

Experimental study of lattice dynamics in LaB6 and YbB6
journal, January 1985

First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure
journal, July 2016

First-principles lattice dynamical study of lanthanum nitride under pseudopotential approximation
journal, October 2010

Correlation between hardness and elastic moduli of the covalent crystals
journal, May 2011

Elastic properties and electronic structures of lanthanide hexaborides
journal, September 2015

Thermal properties of CeB6 and LaB6
journal, February 1985

High-pressure Raman and x-ray diffraction studies on ${LaB}_{6}$
journal, November 2009

First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites
journal, March 2015

Formation of extremely high current density LaB6 field emission arrays via e-beam deposition
journal, September 2008

Structural refinement and thermal expansion of hexaborides
journal, March 2004

Crystal quality and high temperature hardness of LaB6 crystals prepared by the floating zone method
journal, December 1993