相关论文: Correlated electronic structure and chemical bondi…

We study from first principles two lanthanum silicate nitride compounds, LaSi$_{3}$N$_{5}$ and La$_{3}$Si$_{6}$N$_{11}$, pristine as well as doped with Ce$^{3+}$ ion, in view of explaining their different emission color, and characterising…

First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…

As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…

We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare…

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…

We present a combined experimental and theoretical analysis of the evolution of the near-band gap electronic and optical properties of Si$_{x}$Ge$_{1-x-y}$Sn$_{y}$ alloys lattice-matched to Ge and GaAs substrates. We perform…

We present a theoretical model of the "isostructural" \gamma-\alpha phase transition in Ce which is based on quadrupolar interactions due to coupled charge density fluctuations of 4f electrons and of conduction electrons. Conduction…

By using the exact Bethe wavefunctions of the one-dimensional Hubbard model with $N$ spin-up fermions and one spin-down impurity, we derive an analytic expression of the impurity form factor, in the form of a determinant of a $(N+1)$ by…

We have performed systematic first principles study of the electronic structure and band topology properties of $LnPn$ compounds ($Ln$=Ce, Pr, Gd, Sm, Yb; $Pn$=Sb, Bi). Assuming the $f$-electrons are well localized in these materials, both…

Thermodynamic and transport properties of the La-diluted Kondo lattice CeNi2Ge2 were studied in a wide temperature range. The Ce-rich alloys Ce1-xLaxNi2Ge2 were found to exhibit distinct features of the coherent heavy Fermi liquid. At…

An accurate knowledge of the lattice parameters of the new nitride Sc$_\textit{x}$Al$_\textit{1-x}$N is essential for understanding the elastic and piezoelectric properties of this compound as well as for the ability to engineer its strain…

Semiconductor heterostructure is a critical building block for modern semiconductor devices. However, forming semiconductor heterostructures of lattice-mismatch has been a great challenge for several decades. Epitaxial growth is infeasible…

We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…

Modulated electroreflectance spectroscopy $\Delta R/R$ of semiconductor self-assembled quantum dots is investigated. The structure is modeled as dots with lens shape geometry and circular cross section. A microscopic description of the…

Utilizing ultrafast time-resolved pump-probe spectroscopy measurements, we investigate the photoinduced quasiparticle dynamics of the topological materials LaSbTe and CeSbTe. In LaSbTe, the relaxation of quasiparticles is dominated by two…

In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…

The Pb/Si(111) thin films were simulated within the density functional theory (DFT). The well-known Perdew-Burke-Ernzerhof (PBE) version of the generalized gradient approximation (GGA) and its recent nonempirical successor Wu-Cohen (WC)…

The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…

A Kondo lattice of strongly interacting f-electrons immersed in a sea of conduction electrons remains one of the unsolved problems in condensed matter physics. The problem concerns localized f-electrons at high temperatures which evolve…

Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian…