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Ab-initio studies of pressure induced phase transitions in BaO

Uludoğan, Mustafa and Çağin, Tahir and Strachan, Alejandro and Goddard, William A., III (2001) Ab-initio studies of pressure induced phase transitions in BaO. Journal of Computer-Aided Materials Design, 8 (2/3). pp. 193-202. ISSN 0928-1045. https://resolver.caltech.edu/CaltechAUTHORS:20190930-110456574

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Abstract

We use ab-initio Quantum Mechanics to study the zero temperature phase diagram of BaO. We calculate zero temperature Equations of State of different crystalline phases [B1 (NaCl), B8(NiAs), B2(CsCl), and distorted B2] using Density Functional Theory (DFT) with the generalized gradient approximation (GGA). We find the B1 structure to be the thermodynamically stable one at zero pressure; followed by three pressure induced phase transitions. We find that at P=11.3 GPa BaO transforms from B1 to B8; at P=21.5 GPa from B8 to distorted B2. The distorted B2 phase continuously approaches the B2 structure, the phase transformation occurs at P=62 GPa. We also study the band structure of BaO in its high pressure (B2) phase. For P=60.5 GPa, we find a band gap of 3.5 eV in agreement with experimetal value. We find metallization at P=230.6 GPa.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1023/a:1020085006640DOIArticle
ORCID:
AuthorORCID
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© Kluwer Academic Publishers 2001. Received 22 March 2001; Accepted 8 July 2001.
Subject Keywords:Alkaline-earth oxides, Equation of state, Metallization, Phase transformation
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0446
Issue or Number:2/3
Record Number:CaltechAUTHORS:20190930-110456574
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20190930-110456574
Official Citation:Uludoğan, M., ÇağIn, T., Strachan, A. et al. Journal of Computer-Aided Materials Design (2001) 8: 193. https://doi.org/10.1023/A:1020085006640
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:98920
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:30 Sep 2019 20:03
Last Modified:18 Oct 2019 21:08

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