A thin-layer synthesis technique was used to synthesize bulk amounts of the metastable phase, RuSb(3), a novel compound with the skutterudite structure. The compound crystallized at 350 degrees C and was stable to 525 degrees C. When annealed above 550 degrees C, it decomposed into RuSb(2) and Sb. Rietveld refinement of X-ray diffraction data showed the presence of excess Sb residing in the interstitial site in the skutterudite structure. X-ray diffraction and thermal analysis experiments allowed us to examine the evolution of the sample as a function of annealing and determine the reaction pathway. The activation energy for the crystallization of the compound was determined to be 3 eV/nucleation event, while the activation energy for decomposition was approximately 8 eV.
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Sci Rep
December 2024
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, 474 011, India.
This study presents a comprehensive investigation into the intrinsic properties of RNiP (where R = Sm, Eu) filled skutterudite, employing the full-potential linearized augmented plane wave method within density functional theory (DFT) simulations using the WIEN2k framework. Structural, phonon stability, mechanical, electronic, magnetic, transport, thermal, and optical properties are thoroughly explored to provide a holistic understanding of these materials. Initially, the structural stability of SmNiP and EuNiP is rigorously evaluated through ground-state energy calculations obtained from structural optimizations, revealing a preference for a stable ferromagnetic phase over competing antiferromagnetic and non-magnetic phases.
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November 2024
Aviation and Automobile School, Chongqing Youth Vocational & Technical College, Chongqing 400712, China.
The exploration of topological nodal point states has recently evolved, moving beyond traditional linear crossings to include higher-order dispersions and multifold degeneracies. This study utilizes first-principles calculations to uncover an ideal multifold nodal point of quadratic order in the binary skutterudite rhodium triarsenide. The band structures around this nodal point show not only simple configuration but also clean distribution.
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October 2024
Elettra - Sincrotrone Trieste S.C. p. A., S.S. 14, Km 163.5 in Area Science Park, 34149, Basovizza, Italy.
We present structural properties at different temperatures and high-pressure (HP) of LaRhSn which is one of the interesting systems in the Remika phase RERhSn (RE=Sr, Ca, La, Pr, Ce) quasi-skutterudite series using synchrotron diffraction. Data at ambient conditions revealed the presence of several weak reflections, which could be accounted only with a superlattice I* structure (I432) with lattice parameter a~19.457 Å.
View Article and Find Full Text PDFRSC Adv
May 2024
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University Gwalior 474 011 India
The investigation of binary and filled skutterudite structures, particularly PtSb and GdPtSb, has gained significant attention, becoming a focal point in scientific research. This comprehensive report delves into the intrinsic characteristics of these structures using Density Functional Theory (DFT). Initially, we assess the structural stability of PtSb and GdPtSb by examining their total ground state energy and cohesive energy, employing the Brich Murnaghan equation of state to determine stability in various configurations.
View Article and Find Full Text PDFACS Mater Au
May 2024
Instituto de Ciencia de Materiales de Madrid (ICMM), Consejo Superior de Investigaciones Científicas, c/Sor Juana Inés de la Cruz 3, E-28049 Madrid, Spain.
Among thermoelectric materials, skutterudites are the most prominent candidates in the mid-temperature range applications. In the multiple-filled SrYbCoSb skutterudite, with Sr and Yb as fillers, we have enhanced the thermoelectric performance of CoSb through the reduction of lattice thermal conductivity and the optimization of carrier concentration and electrical conductivity. The high-pressure synthesis of the double-filled derivative promotes filling fraction fluctuation.
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