Pressure induced phonon softening and electronic topological transition in HgBa2CuO4

Jaejun Yu, D. L. Novikov, Arthur J Freeman

Research output: Contribution to journalArticle

Abstract

Results of total energy local density calculations for the effect of pressure on the lattice parameters, bond lengths, electronic structure and A1g phonon frequency in HgBa2CuO4 have been carried out. The effects of pressure on the frequency of the apical-oxygen (OA) A1g phonon in the Hg-OA-Cu bonds are studied in order to understand the role of pressure in increasing Tc of mercury-based superconductors. Theoretically determined zero pressure lattice parameters and phonon frequencies are in good agreement with experiments. An electronic topological transition that occurs when the van Hove singularity is shifted close to the vicinity of EF by pressure causes considerable phonon softening and anomalous behavior of c-axis length, the Hg-OA bond and Ba z-coordinate.

Original languageEnglish
JournalJournal of the Korean Physical Society
Volume29
Issue numberSUPPL. Part 1
Publication statusPublished - 1996

Fingerprint

softening
electronics
lattice parameters
oxygen
trucks
electronic structure
causes
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Pressure induced phonon softening and electronic topological transition in HgBa2CuO4. / Yu, Jaejun; Novikov, D. L.; Freeman, Arthur J.

In: Journal of the Korean Physical Society, Vol. 29, No. SUPPL. Part 1, 1996.

Research output: Contribution to journalArticle

@article{bdef80f4ae9e413e8647a2cc14fa355d,
title = "Pressure induced phonon softening and electronic topological transition in HgBa2CuO4",
abstract = "Results of total energy local density calculations for the effect of pressure on the lattice parameters, bond lengths, electronic structure and A1g phonon frequency in HgBa2CuO4 have been carried out. The effects of pressure on the frequency of the apical-oxygen (OA) A1g phonon in the Hg-OA-Cu bonds are studied in order to understand the role of pressure in increasing Tc of mercury-based superconductors. Theoretically determined zero pressure lattice parameters and phonon frequencies are in good agreement with experiments. An electronic topological transition that occurs when the van Hove singularity is shifted close to the vicinity of EF by pressure causes considerable phonon softening and anomalous behavior of c-axis length, the Hg-OA bond and Ba z-coordinate.",
author = "Jaejun Yu and Novikov, {D. L.} and Freeman, {Arthur J}",
year = "1996",
language = "English",
volume = "29",
journal = "Journal of the Korean Physical Society",
issn = "0374-4884",
publisher = "Korean Physical Society",
number = "SUPPL. Part 1",

}

TY - JOUR

T1 - Pressure induced phonon softening and electronic topological transition in HgBa2CuO4

AU - Yu, Jaejun

AU - Novikov, D. L.

AU - Freeman, Arthur J

PY - 1996

Y1 - 1996

N2 - Results of total energy local density calculations for the effect of pressure on the lattice parameters, bond lengths, electronic structure and A1g phonon frequency in HgBa2CuO4 have been carried out. The effects of pressure on the frequency of the apical-oxygen (OA) A1g phonon in the Hg-OA-Cu bonds are studied in order to understand the role of pressure in increasing Tc of mercury-based superconductors. Theoretically determined zero pressure lattice parameters and phonon frequencies are in good agreement with experiments. An electronic topological transition that occurs when the van Hove singularity is shifted close to the vicinity of EF by pressure causes considerable phonon softening and anomalous behavior of c-axis length, the Hg-OA bond and Ba z-coordinate.

AB - Results of total energy local density calculations for the effect of pressure on the lattice parameters, bond lengths, electronic structure and A1g phonon frequency in HgBa2CuO4 have been carried out. The effects of pressure on the frequency of the apical-oxygen (OA) A1g phonon in the Hg-OA-Cu bonds are studied in order to understand the role of pressure in increasing Tc of mercury-based superconductors. Theoretically determined zero pressure lattice parameters and phonon frequencies are in good agreement with experiments. An electronic topological transition that occurs when the van Hove singularity is shifted close to the vicinity of EF by pressure causes considerable phonon softening and anomalous behavior of c-axis length, the Hg-OA bond and Ba z-coordinate.

UR - http://www.scopus.com/inward/record.url?scp=0030521704&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030521704&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0030521704

VL - 29

JO - Journal of the Korean Physical Society

JF - Journal of the Korean Physical Society

SN - 0374-4884

IS - SUPPL. Part 1

ER -