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Title: First-principles investigation of Sc-III/IV under high pressure

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1489063
Grant/Contract Number:  
NA0001982
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 98 Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Zhu, Sheng-Cai, Yan, Xiao-Zhi, Fredericks, Scott, Li, Yan-Ling, and Zhu, Qiang. First-principles investigation of Sc-III/IV under high pressure. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.98.214116.
Zhu, Sheng-Cai, Yan, Xiao-Zhi, Fredericks, Scott, Li, Yan-Ling, & Zhu, Qiang. First-principles investigation of Sc-III/IV under high pressure. United States. doi:10.1103/PhysRevB.98.214116.
Zhu, Sheng-Cai, Yan, Xiao-Zhi, Fredericks, Scott, Li, Yan-Ling, and Zhu, Qiang. Fri . "First-principles investigation of Sc-III/IV under high pressure". United States. doi:10.1103/PhysRevB.98.214116.
@article{osti_1489063,
title = {First-principles investigation of Sc-III/IV under high pressure},
author = {Zhu, Sheng-Cai and Yan, Xiao-Zhi and Fredericks, Scott and Li, Yan-Ling and Zhu, Qiang},
abstractNote = {},
doi = {10.1103/PhysRevB.98.214116},
journal = {Physical Review B},
number = 21,
volume = 98,
place = {United States},
year = {2018},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.98.214116

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Works referenced in this record:

From first principles: Phase transition mechanisms of hexagonal Sc and Y under pressure
journal, December 2011


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

Incommensurate crystal structures in the elements at high pressure
journal, January 2004

  • McMahon, Malcolm; Nelmes, Richard
  • Zeitschrift für Kristallographie - Crystalline Materials, Vol. 219, Issue 11
  • DOI: 10.1524/zkri.219.11.742.52436

Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition
journal, March 2011


Ultrafast X-Ray Diffraction Studies of the Phase Transitions and Equation of State of Scandium Shock Compressed to 82 GPa
journal, January 2017


Ultrahigh Strength and High Electrical Conductivity in Copper
journal, April 2004


Determination of the Structural Parameters of an Incommensurate Phase from First Principles: The Case of Sc-II
journal, February 2009


New developments in evolutionary structure prediction algorithm USPEX
journal, April 2013

  • Lyakhov, Andriy O.; Oganov, Artem R.; Stokes, Harold T.
  • Computer Physics Communications, Vol. 184, Issue 4
  • DOI: 10.1016/j.cpc.2012.12.009

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

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Lattice Vibrations and Electronic Transitions in the Rare-Earth Metals: Praseodymium under Pressure
journal, December 2004


Electrophysical and thermodynamic properties of shock compressed incommensurate phase Sc-II
journal, June 2007


Calculations of the superconducting properties of scandium under high pressure
journal, October 2007

  • Nixon, Lane W.; Papaconstantopoulos, D. A.; Mehl, Michael J.
  • Physical Review B, Vol. 76, Issue 13
  • DOI: 10.1103/PhysRevB.76.134512

Incommensurate composite crystal structure of scandium-II
journal, October 2005


Superconductivity in Dense Lithium
journal, October 2002


High pressure phase transformations in yttrium and scandium: Relation to rare earths and actinides crystal structures
journal, October 1982

  • Grosshans, W. A.; Vohra, Y. K.; Holzapfel, W. B.
  • Journal of Magnetism and Magnetic Materials, Vol. 29, Issue 1-3
  • DOI: 10.1016/0304-8853(82)90251-7

High pressure phase transitions in the rare earth metal erbium to 151 GPa
journal, July 2011

  • Samudrala, Gopi K.; Thomas, Sarah A.; Montgomery, Jeffrey M.
  • Journal of Physics: Condensed Matter, Vol. 23, Issue 31
  • DOI: 10.1088/0953-8984/23/31/315701

Unusual pressure response of the E 2g mode and elastic shear modulus C 44 in hcp scandium
journal, November 2006


Different incommensurate composite crystal structure for Sc-II
journal, April 2006


Prediction of incommensurate crystal structure in Ca at high pressure
journal, December 2008

  • Arapan, S.; Mao, H. -k.; Ahuja, R.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 52
  • DOI: 10.1073/pnas.0810813105

New Helical Chain Structure for Scandium at 240 GPa
journal, May 2005


On the structural unit model of grain boundary structure
journal, February 1989


Pressure-induced superconductivity in Sc to 74 GPa
journal, July 2007


Features and regularities in behavior of thermoelectric properties of rare-earth, transition, and other metals under high pressure up to 20 GPa
journal, December 2015

  • Morozova, Natalia V.; Shchennikov, Vladimir V.; Ovsyannikov, Sergey V.
  • Journal of Applied Physics, Vol. 118, Issue 22
  • DOI: 10.1063/1.4936837

High-pressure phase transformation in scandium
journal, May 1982


Transparent dense sodium
journal, March 2009

  • Ma, Yanming; Eremets, Mikhail; Oganov, Artem R.
  • Nature, Vol. 458, Issue 7235
  • DOI: 10.1038/nature07786

Evidence for the occurrence of a prototype structure in Sc under pressure
journal, October 1996


Pressure-Induced Superconducting State of Europium Metal at Low Temperatures
journal, May 2009


Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975


Direct observation of a pressure-induced metal-to-semiconductor transition in lithium
journal, March 2009


The scandium effect in multicomponent alloys
journal, April 2016


Non-crystallinity and polymorphism in elemental solids
journal, March 1976

  • Wang, Rong; Merz, Martin D.
  • Nature, Vol. 260, Issue 5546
  • DOI: 10.1038/260035a0

The structure of barium in the hexagonal close-packed phase under high pressure
journal, April 1997


Superconductivity in a New High-Pressure Phase of Scandium
journal, February 1979


Structural Complexity in Gallium under High Pressure: Relation to Alkali Elements
journal, November 2004


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


Crystal structure from one-electron theory
journal, February 1985


New high-pressure phases of lithium
journal, November 2000

  • Hanfland, M.; Syassen, K.; Christensen, N. E.
  • Nature, Vol. 408, Issue 6809
  • DOI: 10.1038/35041515

Ultrastrong steel via minimal lattice misfit and high-density nanoprecipitation
journal, April 2017


Predicted Novel High-Pressure Phases of Lithium
journal, January 2011


Comparison of the pressure dependences of T c in the trivalent d -electron superconductors Sc, Y, La, and Lu up to megabar pressures
journal, August 2008


Exotic high pressure behavior of light alkali metals, lithium and sodium
journal, April 2011


Structure of sodium above 100 GPa by single-crystal x-ray diffraction
journal, October 2007

  • McMahon, M. I.; Gregoryanz, E.; Lundegaard, L. F.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 44
  • DOI: 10.1073/pnas.0709309104

First-principles electronic structure study of Sc-II
journal, September 2006


Structural and Electronic Transitions in Ytterbium Metal to 202 GPa
journal, February 1999


Structural phase transitions in yttrium under ultrahigh pressures
journal, August 2012


High-pressure structures and phase transformations in elemental metals
journal, January 2006

  • McMahon, Malcolm I.; Nelmes, Richard J.
  • Chemical Society Reviews, Vol. 35, Issue 10
  • DOI: 10.1039/b517777b

Structural Diversity of Sodium
journal, May 2008


Generalized phase diagram for the rare-earth elements: Calculations and correlations of bulk properties
journal, April 1975


First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

  • Oganov, Artem R.; Glass, Colin W.
  • The Journal of Chemical Physics, Vol. 124, Issue 24
  • DOI: 10.1063/1.2210932

Transition Temperature of Strong-Coupled Superconductors
journal, March 1968