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Title: Tuning the crystal structure and electronic states of Ag 2 Se : Structural transitions and metallization under pressure

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Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 89; Journal Issue: 18; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; Journal ID: ISSN 1098-0121
American Physical Society (APS)
Country of Publication:
United States
catalysis (heterogeneous), solar (photovoltaic), phonons, thermoelectric, energy storage (including batteries and capacitors), hydrogen and fuel cells, superconductivity, charge transport, mesostructured materials, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Zhao, Zhao, Wang, Shibing, Oganov, Artem R., Chen, Pengcheng, Liu, Zhenxian, and Mao, Wendy L. Tuning the crystal structure and electronic states of Ag2Se : Structural transitions and metallization under pressure. United States: N. p., 2014. Web. doi:10.1103/PhysRevB.89.180102.
Zhao, Zhao, Wang, Shibing, Oganov, Artem R., Chen, Pengcheng, Liu, Zhenxian, & Mao, Wendy L. Tuning the crystal structure and electronic states of Ag2Se : Structural transitions and metallization under pressure. United States. doi:10.1103/PhysRevB.89.180102.
Zhao, Zhao, Wang, Shibing, Oganov, Artem R., Chen, Pengcheng, Liu, Zhenxian, and Mao, Wendy L. Thu . "Tuning the crystal structure and electronic states of Ag2Se : Structural transitions and metallization under pressure". United States. doi:10.1103/PhysRevB.89.180102.
title = {Tuning the crystal structure and electronic states of Ag2Se : Structural transitions and metallization under pressure},
author = {Zhao, Zhao and Wang, Shibing and Oganov, Artem R. and Chen, Pengcheng and Liu, Zhenxian and Mao, Wendy L.},
abstractNote = {},
doi = {10.1103/PhysRevB.89.180102},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 18,
volume = 89,
place = {United States},
year = {2014},
month = {5}

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

In situ measurement of electrical resistivity and Seebeck coefficient simultaneously at high temperature and high pressure
journal, January 2014

  • Yuan, Bao; Tao, Qiang; Zhao, Xueping
  • Review of Scientific Instruments, Vol. 85, Issue 1
  • DOI: 10.1063/1.4862654

Pressure Dependence of the Alpha-Beta Transition Temperature in Silver Selenide
journal, February 1965

Energy Gap in β Ag 2 Se
journal, July 1967

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

Variations of energy gap, resistivity, and temperature coefficient of resistivity in annealed β - Ag 2 Se thin films
journal, May 1989

Polymorphism in Silver Telluride at High Pressures and Temperatures
journal, January 1969

  • Banus, Mario D.; Finn, Mary C.
  • Journal of The Electrochemical Society, Vol. 116, Issue 1
  • DOI: 10.1149/1.2411782

Experimental Realization of a Three-Dimensional Topological Insulator, Bi2Te3
journal, June 2009

Ag 2 Se Quantum Dots with Tunable Emission in the Second Near-Infrared Window
journal, February 2013

  • Zhu, Chun-Nan; Jiang, Peng; Zhang, Zhi-Ling
  • ACS Applied Materials & Interfaces, Vol. 5, Issue 4
  • DOI: 10.1021/am303110x

Current Jets, Disorder, and Linear Magnetoresistance in the Silver Chalcogenides
journal, October 2005

Single Crystalline β-Ag 2 Te Nanowire as a New Topological Insulator
journal, July 2012

  • Lee, Sunghun; In, Juneho; Yoo, Youngdong
  • Nano Letters, Vol. 12, Issue 8
  • DOI: 10.1021/nl301763r

Ionic high-pressure form of elemental boron
journal, January 2009

  • Oganov, Artem R.; Chen, Jiuhua; Gatti, Carlo
  • Nature, Vol. 457, Issue 7231
  • DOI: 10.1038/nature07736

Nonsaturating magnetoresistance of inhomogeneous conductors: Comparison of experiment and simulation
journal, June 2007

High-pressure vibrational and optical study of Bi 2 Te 3
journal, September 2011

Electrical Properties of Ag 2 Te
journal, April 1958

  • Miyatani, Shin-ya
  • Journal of the Physical Society of Japan, Vol. 13, Issue 4
  • DOI: 10.1143/JPSJ.13.341

Band-Gap Tuning and Linear Magnetoresistance in the Silver Chalcogenides
journal, January 2002

Quantum magnetoresistance of layered semimetals
journal, August 1999

Novel stable compounds in the Mg–O system under high pressure
journal, January 2013

  • Zhu, Qiang; Oganov, Artem R.; Lyakhov, Andriy O.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 20
  • DOI: 10.1039/c3cp50678a

Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations
journal, April 2012

  • Santamarı́a-Pérez, David; Marqués, Miriam; Chuliá-Jordán, Raquel
  • Inorganic Chemistry, Vol. 51, Issue 9
  • DOI: 10.1021/ic300236p

High-pressure phases of CaCO3: Crystal structure prediction and experiment
journal, January 2006

  • Oganov, Artem R.; Glass, Colin W.; Ono, Shigeaki
  • Earth and Planetary Science Letters, Vol. 241, Issue 1-2
  • DOI: 10.1016/j.epsl.2005.10.014

How Evolutionary Crystal Structure Prediction Works—and Why
journal, March 2011

  • Oganov, Artem R.; Lyakhov, Andriy O.; Valle, Mario
  • Accounts of Chemical Research, Vol. 44, Issue 3
  • DOI: 10.1021/ar1001318

First-principles studies of the three-dimensional strong topological insulators Bi 2 Te 3 , Bi 2 Se 3 and Sb 2 Te 3
journal, June 2010

Finite-strain equation of state for high-pressure phases
journal, December 1981

Experimental evidences of topological surface states of β-Ag 2 Te
journal, March 2013

  • Sulaev, Azat; Ren, Peng; Xia, Bin
  • AIP Advances, Vol. 3, Issue 3
  • DOI: 10.1063/1.4795735

Thermoelectric properties of α- and β-Ag2Te
journal, May 2005

Silver(I) sulfide: Ag2S Heat capacity from 5 to 1000 K, thermodynamic properties, and transitions
journal, April 1986

  • Grønvold, Fredrik; Westrum, Edgar F.
  • The Journal of Chemical Thermodynamics, Vol. 18, Issue 4, p. 381-401
  • DOI: 10.1016/0021-9614(86)90084-4

Large magnetoresistance in non-magnetic silver chalcogenides
journal, November 1997

  • Xu, R.; Husmann, A.; Rosenbaum, T. F.
  • Nature, Vol. 390, Issue 6655
  • DOI: 10.1038/36306

Transparent dense sodium
journal, March 2009

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

Topological Aspect and Quantum Magnetoresistance of β Ag 2 Te
journal, April 2011

Metacinnabar ( β -HgS): A Strong 3D Topological Insulator with Highly Anisotropic Surface States
journal, June 2011

Quantum magnetoresistance
journal, August 1998

EXPGUI , a graphical user interface for GSAS
journal, April 2001

Megagauss sensors
journal, May 2002

  • Husmann, A.; Betts, J. B.; Boebinger, G. S.
  • Nature, Vol. 417, Issue 6887
  • DOI: 10.1038/417421a

Inelastic neutron scattering measurements of the diffusion in β Ag 2 S
journal, April 1984

Stability of xenon oxides at high pressures
journal, November 2012

  • Zhu, Qiang; Jung, Daniel Y.; Oganov, Artem R.
  • Nature Chemistry, Vol. 5, Issue 1
  • DOI: 10.1038/nchem.1497

Electrical Properties of β‐Ag 2 Te and β‐Ag 2 Se from 4.2° to 300°K
journal, February 1967

  • Dalven, Richard; Gill, Robert
  • Journal of Applied Physics, Vol. 38, Issue 2
  • DOI: 10.1063/1.1709406

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

Observation of Time-Reversal-Protected Single-Dirac-Cone Topological-Insulator States in Bi 2 Te 3 and Sb 2 Te 3
journal, September 2009

The equation of state of the gold calibration standard
journal, February 1984

  • Heinz, Dion L.; Jeanloz, Raymond
  • Journal of Applied Physics, Vol. 55, Issue 4
  • DOI: 10.1063/1.333139

Observation of a large-gap topological-insulator class with a single Dirac cone on the surface
journal, May 2009

  • Xia, Y.; Qian, D.; Hsieh, D.
  • Nature Physics, Vol. 5, Issue 6, p. 398-402
  • DOI: 10.1038/nphys1274

Quantum confinement in silver selenide semiconductor nanocrystals
journal, January 2012

  • Sahu, Ayaskanta; Khare, Ankur; Deng, Donna D.
  • Chemical Communications, Vol. 48, Issue 44
  • DOI: 10.1039/c2cc30539a

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface
journal, May 2009

  • Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang
  • Nature Physics, Vol. 5, Issue 6, p. 438-442
  • DOI: 10.1038/nphys1270

Redetermination of the structure of hessite, Ag2Te-III
journal, August 1993

  • van der Lee, A.; de Boer, J. L.
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 49, Issue 8
  • DOI: 10.1107/S0108270193003294

Self-consistent G W calculations for semiconductors and insulators
journal, June 2007

Reinvestigation of the low-temperature form of Ag 2 Se (naumannite) based on single-crystal data
journal, August 2011

  • Yu, Jaemin; Yun, Hoseop
  • Acta Crystallographica Section E Structure Reports Online, Vol. 67, Issue 9
  • DOI: 10.1107/S1600536811028534

Pressure-induced structural transitions and metallization in Ag 2 Te
journal, July 2013

Signatures of a Pressure-Induced Topological Quantum Phase Transition in BiTeI
journal, October 2013

Impurity level evolution and majority carrier-type inversion of Ag 2 S under extreme compression: Experimental and theoretical approaches
journal, August 2013

  • Zhang, Junkai; Liu, Cailong; Zhang, Xin
  • Applied Physics Letters, Vol. 103, Issue 8
  • DOI: 10.1063/1.4819160

Ultrasmall Near-Infrared Ag 2 Se Quantum Dots with Tunable Fluorescence for in Vivo Imaging
journal, December 2011

  • Gu, Yi-Ping; Cui, Ran; Zhang, Zhi-Ling
  • Journal of the American Chemical Society, Vol. 134, Issue 1
  • DOI: 10.1021/ja2089553

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

Non-saturating magnetoresistance in heavily disordered semiconductors
journal, November 2003

Linear magnetoresistance in Ag 2 + δ Se thin films
journal, January 2009

Spin conduction in anisotropic three-dimensional topological insulators
journal, May 2012

Compounds and crystal chemistry in polycomponent systems containing silver and tellurium-a review
journal, July 1966

Ab initio band structure calculations of the low-temperature phases of Ag2Se, Ag2Te and Ag3AuSe2
journal, March 2002