Related papers: Designing Pu Intermetallics with First Principle C…
The knowledge of Half-Heusler compounds have attracted much attention as materials for thermoelectric applications. In this work, we investigate, using first-principles calculations, the electronic, vibrational, and defect properties of…
New fluoropnictides BaMnPnF with Pn = As, Sb, Bi, are synthesized by stoichiometric reaction of elements with BaF\_2. The compounds crystallize in the tetragonal P4/nmm (No. 129, Z = 2) space group, with the ZrCuSiAs-type structure, as…
We present measurements of the magnetic susceptibility, heat capacity and electrical resistivity of Pu$_{1-x}$Lu$_x$Pd$_3$, with $x$=0, 0.1, 0.2, 0.5, 0.8 and 1. PuPd$_3$ is an antiferromagnetic heavy fermion compound with $T_N=24$~K. With…
Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…
High-throughput (HTP) $ab$ $initio$ calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic and tetragonal phases. In addition to conventional stability…
We have studied NpPdSn by means of the heat capacity, electrical resistivity, Seebeck and Hall effect, $^{237}$Np M\"{o}ssbauer spectroscopy, and neutron diffraction measurements in the temperature range 2-300 K and under magnetic fields up…
In this work we aim to study the effect of temperature on the mechanical properties of a solid. For this, we have introduced a new first-principles based methodology to obtain the thermal variation of the elastic constants of NiTiSn, a…
Actinide-bearing intermetallics display unusual electronic, magnetic, and physical properties which arise from the complex behavior of their 5$f$ electron orbitals. Temperature ($T$) effects on actinide intermetallics are well studied, but…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
We report on the quantum criticality of Pr$_3$Ru$_4$Sn$_{13}$ revealed by our new material research. Pr$_3$Ru$_4$Sn$_{13}$ has been synthesized by flux growth and characterized by single X-ray, powder X-ray, and powder neutron diffraction…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
We present the technology of obtaining and the electrophysical properties of a multicomponent material 0.61PMN-0.20PT-0.09PS-0.1PFN:Li (PMN-PT-PS-PFN:Li). The addition of PFN into PMN-PT decreases the temperature of final sintering which is…
We have synthesized PrPt$_4$Ag and PrPt$_4$Au compounds for the first time and report their crystal structure, as well as magnetic and physical properties in the temperature range of 1.9~K to 300~K. Both compounds are derived from the…
The structural, magnetic, and thermodynamic properties of a new plutonium based compound, Pu2Pt3Si5, are reported. Single crystals produced by a Sn-flux technique have been analyzed showing a ferromagnetic behavior at 58 K. Pu2Pt3Si5…
Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…
Combining experimental data, first-principles calculations, and Calphad assessment, thermodynamic and topological transport properties of the Fe-Sn system were investigated. Density functional theory (DFT) calculations were performed to…
We present bulk property measurements of NpIr, a newly synthesized member of the Np-Ir binary phase diagram, which is isostructural to the non-centrosymmetric pressure-induced ferromagnetic superconductor UIr. Magnetic susceptibility,…
Magnetization (M) and magnetoresistance (MR) measurements on polycrystalline R2Mn3Si5 (R = Tb, Dy and Ho) compounds (tetragonal, space group P4/mnc) have been carried out in the temperature range of 2 K-300 K, in various applied fields.…
The PbFe0.5Nb0.5O3 (PFN), a well-known A(B'1/2B"1/2)O3 type multiferroic was successfully synthesized in single phase by a single step solid state reaction method. The single phase PFN was characterized through XRD, microstructure through…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…