Related papers: A comparative study for structural and electronic …
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
Solid-state batteries (SSBs) have recently been proposed as promising alternatives to conventional Li-ion batteries because of their high level of safety and power density. The engineering of SSBs requires comprehensive modeling of their…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…
We study the low-energy dipole (LED) strength distribution along the Sn isotopic chain in both the isoscalar (IS) and the isovector (IV, or E1) electric channels, to provide testable predictions and guidance for new experiments with stable…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…
We study excitonic condensation in an electron-hole bilayer system with unequal layer densities at zero temperature. Using mean-field theory we solve the BCS gap equations numerically and investigate the effects of intra-layer interactions.…
First-principles full-potential linearized augmented plane wave (FLAPW) calculations are performed to clarify the role of the interface geometry on piezoelectric fields and on potential line-ups at the [0001]-wurtzite and [111]-zincblende…
Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…
We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid…
We studied the evolution of the electronic structure across the quantum critical point in V doped Cr employing high resolution photoemission spectroscopy. Experimental results exhibit signatures of pseudogap and orbital Kondo resonance peak…
We present a first-principles study based on density functional theory (DFT) on the electronic and structural properties of Ta2NiSe5, a layered transition metal chalcogenide that has been considered as a possible candidate for an excitonic…
The electron-hole states of semiconductor quantum dots are investigated within the framework of empirical tight-binding descriptions for Si, as an example of an indirect gap material, and InAs and CdSe as examples of typical III-V and II-VI…
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…
We present an all-electron study of the dynamical density-response function of hexagonal close-packed transition metals Sc and Ti. We elucidate various aspects of the interplay between the crystal structure and the electron dynamics by…
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respectively. Our investigations show that in these novel coupled…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical degradation problems, the characterization of which is…