Dirac-like electronic states are the main engines powering tremendous advancements in the research of graphene, topological insulators and other materials with these states. Zero effective mass, high carrier mobility and numerous applications are some consequences of linear dispersion that distinguishes Dirac states. Here we report a new class of linear electronic bands in two-dimensional materials with zero electron effective mass and sharp band edges, and predict stable materials with such electronic structures utilizing symmetry group analysis and an ab initio approach. We make a full classification of completely linear bands in two-dimensional materials and find that only two classes exist: Dirac fermions on the one hand and fortune teller-like states on the other hand. The new class supports zero effective mass similar to that of graphene and anisotropic electronic properties like that of phosphorene.

Systematic investigation of Ho substituted multiferroic BiFeO ₃ using experimental and theoretical methods.

Magnesium diboride gained significant interest in the materials science community after the discovery of its superconductivity, with an unusually high critical temperature of 39 K. Many aspects of the electronic properties and superconductivity of bulk MgB ${}_2$ and thin sheets of MgB ${}_2$ have been determined; however, a single layer of MgB ${}_2$ has not yet been fully theoretically investigated. Here, we present a detailed study of the structural, electronic, vibrational, and elastic properties of monolayer MgB ${}_2$ , based on ab initio methods. First-principles calculations reveal the importance of reduction of dimensionality on the properties of MgB ${}_2$ and thoroughly describe the properties of this novel 2D material. The presence of a negative Poisson ratio, higher density of states at the Fermi level, and a good dynamic stability under strain make the MgB ${}_2$ monolayer a prominent material, both for fundamental research and application studies.

Engineering of materials at the atomic level is one of the most important aims of nanotechnology. The unprecedented ability of scanning probe microscopy to address individual atoms opened up the possibilities for nanomanipulation and nanolitography of surfaces and later on of two-dimensional materials. While the state-of-the-art scanning probe lithographic methods include, primarily, adsorption, desorption and repositioning of adatoms and molecules on substrates or tailoring nanoribbons by etching of trenches, the precise modification of the intrinsic atomic structure of materials is yet to be advanced. Here we introduce a new concept, scanning probe microscopy with a rotating tip, for engineering of the atomic structure of membranes based on two-dimensional materials. In order to indicate the viability of the concept, we present our theoretical research, which includes atomistic modeling, molecular dynamics simulations, Fourier analysis and electronic transport calculations. While stretching can be employed for fabrication of atomic chains only, our comprehensive molecular dynamics simulations indicate that nanomanipulation by scanning probe microscopy with a rotating tip is capable of assembling a wide range of topological defects in two-dimensional materials in a rather controllable and reproducible manner. We analyze two possibilities. In the first case the probe tip is retracted from the membrane while in the second case the tip is released beneath the membrane allowing graphene to freely relax and self-heal the pore made by the tip. The former approach with the tip rotation can be achieved experimentally by rotation of the sample, which is equivalent to rotation of the tip, whereas irradiation of the membrane by nanoclusters can be utilized for the latter approach. The latter one has the potential to yield a yet richer diversity of topological defects on account of a lesser determinacy. If successfully realized experimentally the concept proposed here could be an important step toward controllable nanostructuring of two-dimensional materials.

Here, we report the hydrothermal synthesis of BFO (bismuth ferrite) and Bi_1−xAg_xFeO₃ (x = 0.01, 0.02) ultrafine nanopowders. The diffraction patterns show that all obtained particles belong to the R3c space group. On top of that, crystal structure prediction has been accomplished using bond valence calculations (BVCs). Several promising perovskite structures have been proposed together with experimentally observed modifications of BFO as a function of silver doping. Magnetization measurements were performed on BFO, both pure and substituted with 1% and 2% of Ag. The addition of Ag in BFO did not affect the Neel temperature, T_N = 630 K for all samples; instead, the influence of Ag was observed in the increase in the value and irreversibility of magnetization, which are usual characteristics of weak ferromagnetism. Our calculations based on density functional theory (DFT) are in agreement with the experimental finding of enhanced magnetization upon Ag doping of antiferromagnetic BFO, which is assigned to the perturbation of magnetic-type interactions between Fe atoms by Ag substitutional doping. Additionally, electronic and magnetic properties were studied for all phases predicted by the BVCs study. DFT predicted half-metallicity in the γ phase of BFO, which may be of great interest for further study and potential applications.