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The interaction between the electromagnetic field inside a cavity and natural or artificial atoms has played a crucial role in developing our understanding of light-matter interaction, and is central to various quantum technologies.…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Excited states of the neutron deficient $^{103}$Cd nucleus have been investigated via the $^{72}$Ge($^{35}$Cl, p3n) reaction at beam energy of 135 MeV by use of in-beam spectroscopic methods. Gamma rays depopulating the excited states were…
A systematic global investigation of differential charge radii has been performed within the CDFT framework for the first time. Theoretical results obtained with conventional covariant energy density functionals and separable pairing…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
The local structure of CeTe3 in the incommensurate charge density wave (IC-CDW) state has been obtained using atomic pair distribution function (PDF) analysis of x-ray diffraction data. Local atomic distortions in the Te-nets due to the CDW…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies…
Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy…
Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functional within the framework of density functional theory. We consider carbon complexes made of the…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
The exchange interaction between magnetic ions and charge carriers in semiconductors is considered as prime tool for spin control. Here, we solve a long-standing problem by uniquely determining the magnitude of the long-range $p-d$ exchange…
Current and upcoming 21-cm experiments will soon be able to map 21-cm spatial fluctuations in three dimensions for a wide range of redshifts. However, bright foreground contamination and the nature of radio interferometry create significant…
Spectra of x-ray absorption and magnetic circular dichroism were measured at M4,5(3d) and L2,3(2p) edges of Ce in multilayers [Ce(1-x)Six/Fe]xn, with x between 0.1 and 0.65. The study uncovers the highly correlated nature of this layered…
The occupied and the unoccupied electronic structure of CeAg$_2$Ge$_2$ single crystal has been studied using high resolution photoemission and inverse photoemission spectroscopy respectively. High resolution photoemission reveals the clear…
Coexisting orders are key features of strongly correlated materials and underlie many intriguing phenomena from unconventional superconductivity to topological orders. Here, we report the coexistence of two interacting charge-density-wave…