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 language | English |
|---|---|
| Pages (from-to) | 7206-7214 |
| Number of pages | 9 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 56 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - Jan 1 1997 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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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 journal › Article
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TY - JOUR
T1 - LDA simulations of pressure-induced anomalies in and electric-field gradients for Zn and Cd
AU - Novikov, D.
AU - Freeman, Arthur J
AU - Christensen, N.
AU - Svane, A.
PY - 1997/1/1
Y1 - 1997/1/1
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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U2 - 10.1103/PhysRevB.56.7206
DO - 10.1103/PhysRevB.56.7206
M3 - Article
VL - 56
SP - 7206
EP - 7214
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 12
ER -