The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study
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WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
2013
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my.unimap-241942013-04-01T03:12:59Z The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study Charifi, Z. Baaziz, H. Saeed, Yasir Ali Hussain, Reshak, Prof. Dr. Soltani, F. alijaary@unimap.edu.my Density functional theory Elastic constants FP-LAPW Phase transition Structural properties Link to publisher's homepage at http://onlinelibrary.wiley.com/ The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X=La, Ce, Eu, and Y=S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants (C11, C12, and C44) at zero and high pressure, bulk modulus B, and its pressure derivative and the shear modulus G were evaluated. Further, the numerical estimates of a set of elastic parameters [Young's modulus E, Poisson's ratio (ν), Lame's coefficients (μ, λ)] of the polycrystalline XY (X=La, Ce, Eu, and Y=S, Se, and Te) compounds (in the framework of the Voigt-Reuss-Hill approximation) were performed. The pressures at which these compounds undergo structural phase transition from B1 (NaCl) to B2 (CsCl) phases were calculated. For rare-earth monochalcogenides XY, the Debye temperature is also estimated from the average sound velocity. 2013-04-01T03:12:59Z 2013-04-01T03:12:59Z 2012-01 Article Physica Status Solidi (B) Basic Research, vol. 249 (1), 2012, pages 18-28 0370-1972 http://onlinelibrary.wiley.com/doi/10.1002/pssb.201147216/abstract http://hdl.handle.net/123456789/24194 en WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. |
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English |
| topic |
Density functional theory Elastic constants FP-LAPW Phase transition Structural properties |
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Density functional theory Elastic constants FP-LAPW Phase transition Structural properties Charifi, Z. Baaziz, H. Saeed, Yasir Ali Hussain, Reshak, Prof. Dr. Soltani, F. The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study |
| description |
Link to publisher's homepage at http://onlinelibrary.wiley.com/ |
| author2 |
alijaary@unimap.edu.my |
| author_facet |
alijaary@unimap.edu.my Charifi, Z. Baaziz, H. Saeed, Yasir Ali Hussain, Reshak, Prof. Dr. Soltani, F. |
| format |
Article |
| author |
Charifi, Z. Baaziz, H. Saeed, Yasir Ali Hussain, Reshak, Prof. Dr. Soltani, F. |
| author_sort |
Charifi, Z. |
| title |
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study |
| title_short |
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study |
| title_full |
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study |
| title_fullStr |
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study |
| title_full_unstemmed |
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study |
| title_sort |
effect of chalcogen atom on the structural, elastic, and high-pressure properties of xy compounds (x=la, ce, eu, and y=s, se, and te): an ab initio study |
| publisher |
WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. |
| publishDate |
2013 |
| url |
http://dspace.unimap.edu.my/xmlui/handle/123456789/24194 |
| _version_ |
1643794265518637056 |
| score |
13.214268 |