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Phase transition of LaX (X = P, As, Sb and Bi) at high pressure: Theoretical investigation of the structural and electronic properties
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SYSNO ASEP 0343297 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Phase transition of LaX (X = P, As, Sb and Bi) at high pressure: Theoretical investigation of the structural and electronic properties Author(s) Charifi, Z. (DZ)
Reshak, Ali H (UEK-B)
Baaziz, H. (DZ)Number of authors 3 Source Title Solid State Communications. - : Elsevier - ISSN 0038-1098
Roč. 148, 3-4 (2008), s. 139-144Number of pages 5 s. Language eng - English Country GB - United Kingdom Keywords Metals ; Electronic band structure ; Density functional theory (DFT) Subject RIV BO - Biophysics CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000260022600013 DOI 10.1016/j.ssc.2008.07.038 Annotation The electronic and structural properties of the Lanthanum pnictides LaX (X = P, As, Sb and Bi) in the two phases: rock-salt (B1), and primitive tetragonal (PT) have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method. We used both the local-density approximation (LDA) and the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. We notice that below 19 GPa and around 17 GPa, 9 GPa and 8 GPa, respectively, LaP, LaAs, LaSb and LaBi maintain the rock-salt structure (B1). At high pressure there occurs a crystallographic phase transition. In all compounds, the high pressure phases are tetragonal structure. The ground state properties of these compounds such as equilibrium lattice constant, bulk modulus are calculated and compared with available literature. Workplace Global Change Research Institute Contact Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Year of Publishing 2011
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