相关论文: Ge-based Clinopyroxene series: first principles an…

Charge density waves (CDW) are states of broken symmetry with a periodic modulation of charge and lattice typically leading to the opening of a gap in the band structure. In the model CDW system 1T-TiSe$_2$ such a gap opens up between its…

Various physical properties (electronic, optical and thermoelectric) of cubic perovskite oxides $SrXO_3\; (X=Sc,\; Ge,\; Si)$ are investigated by using the density functional theory (DFT) within Wien2k code. This code is based on different…

The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…

In this study, the Density of States (DOS) of CeO$_2$ was analyzed in detail using the Density Functional Theory (DFT) method based on VASP software. As an important functional material, CeO$_2$ finds wide applications in catalysis, optics,…

Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…

Electronic structure of single crystalline Ba(Zn$_{0.875}$Mn$_{0.125}$)$_{2}$As$_{2}$, parent compound of the recently founded high-temperature ferromagnetic semiconductor, was studied by high-resolution photoemission spectroscopy (ARPES).…

We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…

Recently, based on the refined crystal structure of Pr0.6Ca0.4MnO3 from neutron diffraction, Daoud-Aladine et al.[PRL89,97205(2002)] have proposed a new ground state structure for the half-doped manganites R0.5Ca0.5MnO3, where R is a…

In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…

Flat bands with small energy dispersion can give rise to strongly correlated electronic and topological phases, especially when located at the Fermi level. Whilst flat bands have been experimentally realized in two-dimensional (2D) twisted…

We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…

We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…

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…

The electronic structure inhomogeneities in Co, Ni, and Cr doped BaFe2As2 122 single crystals are compared using scanning tunneling microscopy/spectroscopy (STM/S) at the nanoscale within three bulk property regions in the phase diagram: a…

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…

We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Density Functional Theory (DFT) using plane wave basis sets and…

We study the physical properties of Zn$X$ ($X$=O, S, Se, Te) and Cd$X$ ($X$=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully $ab$ $initio$ pseudo-hybrid Hubbard density functional…

The elastic, electronic and optical properties of MNNi3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized…

In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…

The recent discovery of high-temperature superconductivity (HTSC) in doped Iron pnictides is the latest example of unanticipated behavior exhibited by $d$- and $f$-band materials. The symmetry of the SC gap, along with the mechanism of its…