Verma, Ashok K. ; Modak, P. ; Sharma, Surinder M. (2008) Determination of the structure of the high-pressure phase of AuAl2 with the help of first-principles calculations Journal of Physics: Condensed Matter, 20 (32). 325215_1-325215_5. ISSN 0953-8984
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Official URL: http://iopscience.iop.org/0953-8984/20/32/325215
Related URL: http://dx.doi.org/10.1088/0953-8984/20/32/325215
Abstract
The high-pressure structural phase transition in AuAl2 is studied using first-principles density functional theory. Our theoretical results predict a structural phase transition at ~18.7 GPa and the high-pressure phase is identified to be a primitive orthorhombic structure. In addition, our electronic structure calculations rationalize the observed variation of electrical resistance with pressure.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Institute of Physics. |
| ID Code: | 48188 |
| Deposited On: | 14 Jul 2011 08:30 |
| Last Modified: | 14 Jul 2011 08:30 |
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