The stable configurations, electronic structure and magnetic properties of B16N16, B8C24, Al and P inserted (BC3)8 was studied by performing density functional theory (DFT) calculations of the NMR parameters. The results indicate that B8C24 has semiconductivity property and be effectively modified by inserti...

Abstract: In this study, using density functional theory and the SIESTA computationalcode, we investigate the electronic and optical properties of the armchair graphenenanoribbons and the armchair boron nitride nanoribbons of width 25 in the presence of atransverse external electric field. We have observed that in the absence of the electricfield, these structures are se...

 The two-dimensional structure of graphene, consisting of an isotropic hexagonal lattice of carbon atoms, shows fascinating electronic properties, such as a gapless energy band and Dirac fermion behavior of electrons at fermi surface. Anisotropy can be induced in this structure by electrochemical pressure. In this article, by using tight-binding method, we review anisotropy effects in the elect...

the electronic structure, energy band structure and electronic density of 2 sno ceramic in cubicphase have been investigated using first principle full potential-linearized augmented plane wave (fp-lapw)method within density functional theory (dft). local density approximation (lda) and the generalizedgradient approximation (gga), which are based on exchange- correlation energy optimization wer...

A systematic investigation of structural, mechanical, anisotropic, and electronic properties of SiC₂ and SiC₄ at ambient pressure using the density functional theory with generalized gradient approximation is reported in this work. Mechanical properties, i.e., the elastic constants and elastic modulus, have been successfully obtained. The anisotropy calculations show that SiC₂ and SiC₄ are both...

We herein investigate theoretically both 2D and 3D Hybrid Organic/inorganic Perovskite (HOP) crystal structures based on Density Functional Theory (DFT) calculations and symmetry analyses. Our findings reveal the universal features of the electronic band structure for the class of lead-halide hybrids (R-NH3)nPbXm, where (n,m)=(2,4) and (1,3) respectively for 2D and 3D structures. Among those, t...

Monolayer MX2 (M = Mo, W; X = S, Se) has recently been drawn much attention due to their application possibility as well as the novel valley physics. On the other hand, it is also important to understand the electronic structures of bulk MX2 for material applications since it is very challenging to grow large size uniform and sustainable monolayer MX2. We performed angle-resolved photoemission ...