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Understanding defect effect on carrier dynamics is essential for both fundamental physics and potential applications of transition metal dichalcogenides. Here, the phenomenon of oxygen impurities trapping photo-excited carriers has been…
Attraction of like charges in a localized system implies that, upon increasing the Fermi energy, the occupation of the system changes as, n\rightarrow (n+2), while the occupation, (n+1), is skipped. In this way, the attraction translates…
MnBi2Te4 is a versatile platform for exploring diverse topological quantum states, yet its potential is hampered by intrinsic antisite defects. While Sb substitution has been employed to tune the Fermi level towards the charge neutral…
Understanding carrier trapping in solids has proven key to semiconductor technologies but observations thus far have relied on ensembles of point defects, where the impact of neighboring traps or carrier screening is often important. Here,…
We argue that because of valence-fluctuation caused dynamical changes (fluctuations) of impurity energies in the impurity band of SmB6, energies of electrons occupying impurity sites can be due to the uncertainty principle only estimated…
First-principles calculations reveal that sodium boride (NaB3) undergoes a phase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phase at about 16 GPa, accompanied by counterintuitive lattice expansion along the…
Nematic phase intertwines closely with high-Tc superconductivity in iron-based superconductors. Its mechanism, which is closely related to the pairing mechanism of superconductivity, still remains controversial. Comprehensive…
We investigated the out-of-plane transport properties of parent and chemically substituted BaFe$_{2}$As$_{2}$ for various types of substitution. Based on the studies of Hall coefficient and chemical-substitution effect, we have clarified…
In order to unveil the 4f electronic structures in cerium monopnictides (CeX, where X = N, P, As, Sb, and Bi), we employed a state-of-the-art first-principles many-body approach, namely the density functional theory in combination with the…
We apply the quantum-defect theory for $-1/R^4$ potential to study the resonant charge exchange process. We show that by taking advantage of the partial-wave-insensitive nature of the formulation, resonant charge exchange of the type of…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the…
We address two long-standing questions regarding the hidden order in URu2Si2: Is it associated with the hybridization process, and what are the distinct roles played by the localized and itinerant electrons? Our quasiparticle scattering…
Anomalous metal-insulator transition observed in filled skutterudite CeOs$_4$Sb$_{12}$ is investigated by constructing the effective tight-binding model with the Coulomb repulsion between f electrons. By using the mean field approximation,…
We present results of hard X-ray angle-resolved photoemission spectroscopy and photoemission diffraction measurements performed on high-quality single crystals of the valence transition compound EuPd$_2$Si$_2$ for temperatures 25~K $\leq$ T…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
In rare-earth compounds with valence fluctuation, the proximity of the 4f level to the Fermi energy leads to instabilities of the charge configuration and the magnetic moment. Here, we provide direct experimental evidence for an induced…
Ceramic solid-state batteries with sodium (Na) metal electrodes promise enhanced safety and energy density compared to contemporary secondary batteries. However, the critical delamination of the Na metal electrode during discharge - when…
We report evidence of a superconducting instability (of $T_{1g}$ symmetry) in the infinite-U Anderson lattice in the presence of crystal fields of cubic symmetry. We assume a lattice of $4f$ sites, each with a total angular momentum of…
The heavy fermion intermetallic compound URu2Si2 exhibits a "hidden-order" phase below the temperature of 17.5 K, which supports both anomalous metallic behavior and unconventional superconductivity. While these individual phenomena have…