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We theoretically investigate the optical activity of three-dimensional Dirac semimetals (DSMs) using circular dichroism (CD). We show that DSMs in the presence of a magnetic field in any one of the mirror-symmetric planes of the materials exhibit a notable dichroic behavior. In particular, for different orientations of the light field with respect to the mirror-symmetric plane, the CD in type-II DSMs can detect the presence of mirror anomaly by showing sharply distinct patterns at the mirror-symmetric angle. Interestingly, we find that the CD can also distinguish type-II DSMs having only one Dirac point at a time-reversal invariant momentum from type-I DSMs with a pair of Dirac points on the rotation axis of the crystals.

Inspired by the successful synthesis of phase separated in-plane graphene/h-BN heterostructures, we have explored the design of one dimensional graphene/h-BN hetero nanoribbon (G/BNNR). Using first-principles density functional based approach, the electronic and magnetic properties of the hybrid nanoribbons with mono-hydrogenated edges have been investigated for different configurations with alternative composition of C-C and B-N units in a ribbon of fixed width. Our results suggest that the electronic as well as magnetic properties of the ribbons can be regulated by varying the number of C-C (or B-N) units present in the structure. Both the hetero nanoribbons, either with N or B terminated edges, undergo a semiconductor-to-semimetal-to-metal transition with the increase in the number of C-C units for a fixed ribbon width. The spin density distribution indicates significant localization of the magnetic moments at the edge carbon atoms, that gets manifested when the number of C-C units is greater than 2 for most of the structures.

We have investigated on-lattice diffusion limited aggregation (DLA) involving edge diffusion and compared the results with the standard DLA model. For both cases, we observe the existence of a crossover from the fractal to the compact regime as a function of sticking coefficient. However, our modified DLA model including edge diffusion shows an extended fractal growth regime like an earlier theoretical result using realistic growth models and physical parameters [Zhang et al., Phys. Rev. Lett. 73 (1994) 1829]. While the results of Zhang et al. showed the existence of the extended fractal growth regime only on triangular but not on square lattices, we find its existence on the square lattice. There is experimental evidence of this growth regime on a square lattice. The standard DLA model cannot characterize fractal morphology as the fractal dimension (Hausdorff dimension, DH) is insensitive to morphology. It also predicts DH = DP (the perimeter dimension). For the usual fractal structures, observed in growth experiments on surfaces, the perimeter dimension can differ significantly (DH ≠ DP) depending on the morphology. Our modified DLA model shows minor sensitivity to this difference.

We have studied using density functional theory and non-equilibrium Green’s function based approach, the electronic structures of 555-777 divacancy (DV) defected armchair edged graphene nanoribbons (AGNR) as well as the transport properties of AGNR based two-terminal devices constructed with one defected electrode and one N doped electrode. Introduction of 555-777 DV defect into AGNR results in shifting of the π and π∗ bands towards the higher energy value indicating a downward shift of the Fermi level. Formation of a potential barrier, analogous to that of conventional p-n junction, has been observed across the junction of defected and N-doped AGNR. The two terminal devices show diode like property with high rectifying efficiency for a wide range of bias voltages. The devices also show robust negative differential resistance with very high peak-to-valley ratio. Shift of the electrode energy states and modification of the transmission function with applied bias have been analyzed, in order to gain an insight into the nonlinear and asymmetric behavior of the current-voltage characteristics. Variation of the transport properties on the width of the ribbons has also been discussed.

Monolayer of MoSe2, having a typical direct band gap of ∼1.5 eV, is a promising material for optoelectronic and solar cell applications. When this 2D semiconductor is supported on transition metal substrates, such as Ni(111) and Cu(111), its electronic structure gets modulated. First principles density functional investigation shows the appearance of de-localized mid-gap states in the density of states. The work function of the semiconductor overlayer gets modified considerably, indicating n-type doping caused by the metal contacts. The charge transfer across the metal-semiconductor junction also significantly enhances the chemical reactivity of the MoSe2 overlayer, as observed by Hydrogen absorption. Furthermore, for Ni contact, there is a signature of induced magnetism in MoSe2 monolayer.

To realize a graphene based spintronic device, the prime challenge is to control the electronic structure of edges. In this work we find the origin of the spin filtering property in edge boron doped zigzag graphene nanoribbons (ZGNRs) and provide a guide to preparing a graphene based next-generation spin filter based device. Here, we unveil the role of orbitals (p-electron) to tune the electronic, magnetic and transport properties of edge B doped ZGNRs. When all the edge carbon atoms at one of the edges of ZGNRs are replaced by B (100% edge B doping), the system undergoes a semiconductor to metal transition. The role of passivation of the edge with single/double atomic hydrogen on the electronic properties and its relation with the p-electron is correlated in-depth. 50% edge B doped ZGNRs (50% of the edge C atoms at one of the edges are replaced by B) also show half-metallicity when the doped edge is left unpassivated. The half-metallic systems show 100% spin filtering efficiency for a wide range of bias voltages. Zero-bias transmission function of the other configurations shows asymmetric behavior for the up and down spin channels, thereby indicating their possible application potential in nano-spintronics. [ABSTRACT FROM AUTHOR]

We present here a systematic first-principles study of electronic structure and local magnetic properties of Ce[Fe0.75M0.25]2 compounds, where M is a 3d, 4d or 5d transition or post-transition element, using the generalized gradient approximation of the density functional theory. The d–f band hybridizations existing in CeFe2 get modified by the impurity M in an orderly manner across a period for each impurity series: the hybridization is strongest for the Mn group impurity in the period and gets diminished on either side of it. The weakening of the d–f hybridization strength is also associated with a relative localization of the Ce 4f states with respect to the delocalized 4f states in CeFe2. The above effects are most prominent for 3d impurity series, while for 4d and 5d impurities, the hybridizations and relocalizations are relatively weak due primarily to the relatively extended nature of 4d and 5d wavefunctions. The Ce local moment is found to decrease from the CeFe2 value in proportion to the strength of relocalization, thus following almost the same orderly trend as obeyed by the d–f hybridization. Further, depending on the way the spin-up and spin-down densities of states of an impurity shift relative to the Fermi energy, the impurity local moments are highest for Mn or Fe group, reduce on either side, become zero for Ni to Ga, and are small but negative for V and Ti. The Ce hyperfine field is found to follow the M local moment in a linear fashion, and vice–versa. [ABSTRACT FROM AUTHOR]