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Experimental searches for lepton-flavor-violating coherent muon-to-electron conversion in the field of a nucleus, have been proposed to reach the unprecedented sensitivity of 10^(-16) - 10^(-18) per stopped muon. At that level, they probe…
We present {\it ab initio} density-functional calculations of molecular solids formed from C$_{28}$-derived closed-shell fullerenes. Solid C$_{28}$H$_4$ is found to bind weakly and exhibits many of the electronic structure features of solid…
TThe stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through a density functional study and ab initio simulation. Although they are found to be thermodynamically unstable with respect to the dissociation of individual Ng atoms…
The phases of A$_2$Mn$_8$O$_{16}$ hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational…
A detailed investigation of the structural and magnetic properties, including magnetocaloric effect, re-entrant spin-glass behavior at low temperature, and critical behavior in polycrystalline Al$_2$MnFe Heusler alloy is reported. The…
We have measured susceptibility, specific heat, resistivity, and thermopower of CaCu$_3$Ti$_{4-x}$Ru$_x$O$_{12}$ and CaCu$_{3-y}$Mn$_y$Ru$_4$O$_{12}$, and have found that CaCu$_3$Ru$_4$O$_{12}$ can be regarded as a heavy-fermion oxide in…
We performed muon spin rotation and relaxation ($\mu$SR) experiments to investigate the microscopic mechanism behind the high ionic conductivity ($\sigma$) exhibited by hydride (H$^-$) ions in lanthanum hydroxide LaH$_{3-2x}$O$_x$. The…
Low as well as high-temperature electron and x-ray diffraction studies have been carried out on a rare-earth free B-site disordered electron-doped manganite SrMn0.875.Mo0.125O3-{\delta} in the temperature range of 83K to 637K. These studies…
We present a detailed theoretical study of the electronic, magnetic, and structural properties of magnesiow\"ustite Fe$_{1-x}$Mg$_x$O with $x$ in the range between 0$-$0.875 using a fully charge self-consistent implementation of the density…
Water oxidation of photosynthesis at the oxygen evolving complex (OEC) is driven by the polarization field induced by the photoelectric hole. By highlighting the role of the polarization field in reshaping the spin and orbit potentials, we…
The lepton-flavor-violating conversion of a muon into an electron in the field of a nucleus is one of the most sensitive probes of physics beyond the Standard Model and the experiments Mu2e, COMET, and DeeMe will explore uncharted terrain…
Using the degenerate double exchange Hamiltonian with on-site Coulomb interactions we show that there is an instability towards the displacement of the manganese ion in La_{1-x}Ca_{x}MnO_{3}. The result is a dipole moment due to the charge…
CaMnO3 is a simple bi-partite antiferromagnet(AF) which can be continuously electron-doped up to LaMnO3. Electrons enter the doubly degenerate E_g subshell with spins aligned to the S=3/2 core of Mn^4+ (T_2g^3)$. We take the Hubbard and…
We report a combined muon spin relaxation/rotation, bulk magnetization, neutron scattering, and transport study of the electronic properties of the pyrochlore iridate Nd2Ir2O7. We observe the onset of strongly hysteretic behavior in the…
Angle-resolved photoemission spectroscopy data for the bilayer manganite La1.2Sr1.8Mn2O7 show that, upon lowering the temperature below the Curie point, a coherent polaronic metallic groundstate emerges very rapidly with well defined…
Carrier doping of quantum spin liquids is a long-proposed route to the emergence of high-temperature superconductivity. Electrochemical intercalation in kagome hydroxyl-halide materials shows that samples remain insulating across a wide…
We investigate the magnetic behavior and critical exponents of quaternary CoFeV$_{0.8}$Mn$_{0.2}$Si Heusler alloy to understand the interactions across the Curie temperature ($T_{\rm C}$). The Rietveld refinement of the x-ray diffraction…
Noncollinear metallic antiferromagnets, with their rapid spin dynamics, efficient spin transport, and distinctive spin textures, play a pivotal role in advancing the field of spintronics. In this study, we report a comprehensive…
Slow spin fluctuations ($\nu < 10^{12}$ s$^-1$) observed by the muon spin relaxation technique in Y$_{1-x}$Sc$_x$Mn$_2$ exhibits a power law dependence on temperature ($\nu \propto T^\alpha$), where the power converges asymptotically to…
A muonium hydride molecule is a bound state of muonium and hydrogen atoms. It has half the mass of a parahydrogen molecule and very similar electronic properties in its ground state. The phase diagram of an assembly of such particles is…