Structural properties and thermodynamic stability of Ba-doped silicon type-I clathrates synthesized under high pressure
Physical Review B - Condensed Matter and Materials Physics Volume 64 Issue 4
Page 045206-
published_at 2001-07-15
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Title ( eng ) |
Structural properties and thermodynamic stability of Ba-doped silicon type-I clathrates synthesized under high pressure
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Creator |
Kitano Akiko
Moriguchi Koji
Yoneyama Mitsuharu
Munetoh Shinji
Shintani Akira
Nishibori Eiji
Takata Masaki
Sakata Makoto
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Source Title |
Physical Review B - Condensed Matter and Materials Physics
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Volume | 64 |
Issue | 4 |
Start Page | 045206 |
Abstract |
We present a joint experimental and theoretical study of the stability and structural properties of Ba-doped silicon type-I clathrates Ba8Si46 synthesized under high pressures. The thermodynamic stability of Ba8Si46 under high pressure has been discussed from the total energy calculations of some barium silicides within the local density approximation (LDA). We have theoretically found that pressure favors the formation of the clathrate phase as experimentally observed. We have also performed a synchrotron x-ray-diffraction experiment of Ba8Si46 prepared under high pressures. Some of the missing endohedral Ba elements in the small cage of Si(20) have been observed by x-ray crystallography, while big cages of Si(24) are found to be completely occupied by Ba elements. The stabilization energies of Ba atoms in the endohedral sites estimated within the present LDA calculation suggest that this is presumably attributed to the energetical site preference of Ba atoms between d(6) and a(2) sites. In addition, the isothermal parameter of Ba in the big cage of Si(24) has been found to be larger than that in the small Si(20) unit, which is consistent with some theoretical predictions in earlier works.
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NDC |
Physics [ 420 ]
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Language |
eng
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Resource Type | journal article |
Publisher |
American Physical Society
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Date of Issued | 2001-07-15 |
Rights |
Copyright (c) 2001 American Physical Society
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Publish Type | Version of Record |
Access Rights | open access |
Source Identifier |
[NCID] AA11187113
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.64.045206
[DOI] http://dx.doi.org/10.1103/PhysRevB.64.045206
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