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

A first-principles study has been performed to evaluate the electronic and optical properties of wurtzite Zn1-xCdxO up to x=0.25. We have employed the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation within the…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…

The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…

The dinitrides CN2, SiN2, and GeN2 in assumed pyrite-type structures are studied by means of density functional theory using both ultrasoft pseudopotentials and the augmented spherical wave (ASW) method. The former two materials constitute…

The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…

First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…

The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…

The electronic and magnetic properties of clinopyroxene CaMnGe$_2$O$_6$ were studied using density function calculations within the GGA+U approximation. It is shown that anomalous ferromagnetic ordering of neighboring chains is due to a…

First principles density functional calculations within the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) are reported for pyrochlore Cd$_2$Os$_2$O$_7$ and Cd$_{2}$Re$_{2}$O$_7$. The transition…

Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…

The cubic double perovskites A2ZnWO6 (A = Ba, Sr and Ca) are studied to understand the effect of A cation site, using the density functional theory (DFT) based full potential augmented plane wave method (FP-LAPW) with GGA and mBJ exchange…

We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…

Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…

We have investigated the structural properties, vibrational spectra, and electronic band structures of crystalline cellulose allomorphs and chemically modified cellulose with quantum chemical methods. The electronic band gaps of cellulose…

An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…

First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…

Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…

We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…