LDA simulations of pressure-induced anomalies in and electric-field gradients for Zn and Cd

D. Novikov, Arthur J Freeman, N. Christensen, A. Svane

Research output: Contribution to journalArticle

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Abstract

We present results of ab initio simulations of the effect of hydrostatic pressure on the electronic structure, lattice parameters, and electric-field gradients (EFG) for hcp Zn and Cd using the full-potential linear muffin-tin orbital method in conjunction with the new Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) to the density functional for exchange correlation. Theoretical equilibrium volumes for Zn and Cd are found to be in excellent agreement with experiment (whereas non-GGA corrected local density approximation underestimates them by as much as 10%). We find an anomaly in the pressure dependence of (Formula presented) at reduced unit cell volumes (at (Formula presented) for Zn and in a broad region from (Formula presented) to 0.85 for Cd) and a similar anomaly in the EFG tensor. At the same time we do not find the electronic topological transition due to the destruction of a giant Kohn anomaly which was previously thought to be responsible for the lattice anomalies in Zn.

Original languageEnglish
Pages (from-to)7206-7214
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume56
Issue number12
DOIs
Publication statusPublished - Jan 1 1997

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Electric fields
anomalies
Local density approximation
gradients
electric fields
Tin
Hydrostatic pressure
Lattice constants
Electronic structure
Tensors
simulation
approximation
hydrostatic pressure
pressure dependence
destruction
lattice parameters
tin
Experiments
tensors
electronic structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

LDA simulations of pressure-induced anomalies in and electric-field gradients for Zn and Cd. / Novikov, D.; Freeman, Arthur J; Christensen, N.; Svane, A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 56, No. 12, 01.01.1997, p. 7206-7214.

Research output: Contribution to journalArticle

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N2 - We present results of ab initio simulations of the effect of hydrostatic pressure on the electronic structure, lattice parameters, and electric-field gradients (EFG) for hcp Zn and Cd using the full-potential linear muffin-tin orbital method in conjunction with the new Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) to the density functional for exchange correlation. Theoretical equilibrium volumes for Zn and Cd are found to be in excellent agreement with experiment (whereas non-GGA corrected local density approximation underestimates them by as much as 10%). We find an anomaly in the pressure dependence of (Formula presented) at reduced unit cell volumes (at (Formula presented) for Zn and in a broad region from (Formula presented) to 0.85 for Cd) and a similar anomaly in the EFG tensor. At the same time we do not find the electronic topological transition due to the destruction of a giant Kohn anomaly which was previously thought to be responsible for the lattice anomalies in Zn.

AB - We present results of ab initio simulations of the effect of hydrostatic pressure on the electronic structure, lattice parameters, and electric-field gradients (EFG) for hcp Zn and Cd using the full-potential linear muffin-tin orbital method in conjunction with the new Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) to the density functional for exchange correlation. Theoretical equilibrium volumes for Zn and Cd are found to be in excellent agreement with experiment (whereas non-GGA corrected local density approximation underestimates them by as much as 10%). We find an anomaly in the pressure dependence of (Formula presented) at reduced unit cell volumes (at (Formula presented) for Zn and in a broad region from (Formula presented) to 0.85 for Cd) and a similar anomaly in the EFG tensor. At the same time we do not find the electronic topological transition due to the destruction of a giant Kohn anomaly which was previously thought to be responsible for the lattice anomalies in Zn.

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