Pressure-induced polymorphism in CuCl: An ab initio study

機構典藏 > College of Sciences > Graduate Institute & Department of Physics > Journal Article > Item 987654321/107890

Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/107890

Title:	Pressure-induced polymorphism in CuCl: An ab initio study
Authors:	Hseuh, H-C.;Maclean, J. R.;Guo, G. Y.;Lee, M-H.;Clark, S. J.;Ackland, G. J.;Crain, J.
Date:	1995-06-15
Issue Date:	2016-10-13 02:10:28 (UTC+8)
Publisher:	American Physical Society
Abstract:	We report the results of pseudopotential and full-potential linear augmented-plane-wave (FP-LAPW) calculations on high-pressure phase of copper chloride. It is found that nonlocal ionic pseudopotentials accuracy describe the bonding in these strongly hybridized compounds over a wide range of densities. Successive transitions from CuCl-II (zinc-blende) to CuCl-IV (binary analogue of the metastable BC8 structure found in Si and Ge) and then to CuCl-V (rocksalt) are predicted by both ab initio methods. Both these transitions have been observed in recent neutron power diffraction experiments. The structural properties and electronic energy band structure of zinc blende and NaCl structure CuCl as determined by the psseudopotential and FP-LAPW methods are compared and the band structure of CuCl-IV is reported.
Relation:	Phys. Rev. B 51(18), pp.12216-12222
DOI:	10.1103/PhysRevB.51.12216
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

Files in This Item:

File	Description	Size	Format
index.html		0Kb	HTML	125	View/Open
Pressure-induced polymorphism in CuCl An ab initio study.pdf		425Kb	Adobe PDF	1	View/Open