Details

Autor(en) / Beteiligte

• Muhammad Siddique
• Azmat Iqbal
• Amin Ur Rahman
• Sikander Azam
• Zeshan Zada
• Nazia Talat

Titel

Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSi x P 1-x : First-principles investigation and prospects for clean nuclear energy applications

Ist Teil von

• Nuclear Engineering and Technology, 2021, 53(2), , pp.592-602

Ort / Verlag

한국원자력학회

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Thorium compounds have attracted immense scientific and technological attention with regard to bothfundamental and practical implications, owing to unique chemical and physical properties like highmelting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamicstability and report on the structural, electronic and magnetic properties of new silicondopedcubic ternary thorium phosphides ThSixP1-x (x ¼ 0, 0.25, 0.5, 0.75 and 1). The first-principlesdensity functional theory procedure was adopted within fullepotential linearized augmented planewave (FP-LAPW) method. The exchange and correlation potential terms were treated withinGeneralized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence canbe synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density ofstates, electronic band structure and spin magnetic moments of the compounds revealed considerablecorrelation to the Si substitution for P and the relative Si/P doping concentration. The electronic andmagnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. Themain orbital contribution to the Fermi level arises from the hybridization of Th(6dþ5f) and (SiþP)3pstates. Reported results may have potential implications with regard to both fundamental point of viewand technological prospects such as fuel materials for clean nuclear energy KCI Citation Count: 0