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In spite of decades of research, a fundamental understanding of the unusual magnetic behavior of small Mn clusters remains a challenge. Experiments show that Mn2 is antiferromagnetic while small clusters containing up to five Mn atoms are ferromagnetic with magnetic moments of 5 μB/atom and become ferrimagnetic as they grow further. Theoretical studies based on density functional theory (DFT), however, find Mn2 to be ferromagnetic, with ferrimagnetic order setting in at different sizes that depend upon the computational methods used. While quantum chemical techniques correctly account for the antiferromagnetic ground state of Mn2, they are computationally too demanding to treat larger clusters, making it difficult to understand the evolution of magnetism. These studies clearly point to the importance of correlation and the need to find ways to treat it effectively for larger clusters and nanostructures. Here, we show that the DFT+U method can be used to account for strong correlation. We determine the on-site Coulomb correlation, Hubbard U self-consistently by using the linear response theory and study its effect on the magnetic coupling of Mn clusters containing up to five atoms. With a calculated U value of 4.8 eV, we show that the ground state of Mn2 is antiferromagnetic with a Mn-Mn distance of 3.34 Å, which agrees well with the electron spin resonance experiment. Equally important, we show that on-site Coulomb correlation also plays an important role in the evolution of magnetic coupling in larger clusters, as the results differ significantly from standard DFT calculations. We conclude that for a proper understanding of magnetism of Mn nanostructures (clusters, chains, and layers) one must take into account the effect of strong correlation. [ABSTRACT FROM AUTHOR]

Charge mobilities of six DNAs and RNAs have been computed using quantum chemistry calculation combined with the Marcus-Hush theory. Based on this simulation model, we obtained quite reasonable results when compared with the experiment, and the obtained charge mobility strongly depends on the molecular reorganization and electronic coupling. Besides, we find that hole mobilities are larger than electron mobilities no matter in DNAs or in RNAs, and the hole mobility of 2L8I can reach 1.09 × 10-1 cm2 V-1 s-1 which can be applied in the molecular wire. The findings also show that our theoretical model can be regarded as a promising candidate for screening DNA- and RNA-based molecular electronic devices. [ABSTRACT FROM AUTHOR]

Ferroelectrics have many significant applications in electric devices, such as capacitor or random-access memory, tuning the efficiency of solar cell. Although atomic-thick ferroelectrics are the necessary components for high-density electric devices or nanoscale devices, the development of such materials still faces a big challenge because of the limitation of intrinsic mechanism. Here, we reported that in-plane atomic-thick ferroelectricity can be induced by vertical electric field in phosphorene nanoribbons (PNRs). Through symmetry arguments, we predicted that ferroelectric direction is perpendicular to the direction of external electric field and lies in the plane. Further confirmed by the comprehensive first-principles calculations, we showed that such ferroelectricity is induced by the electron-polarization, which is different from the structural distortion in traditional ferroelectrics and the recent experimental discovery of in-plane atomic-thick ferroelectrics (Science 2016, 353, 274). Moreover, we found that the value of electronic polarization in bilayer is much larger than that in monolayer. Our results show that electron-polarization ferroelectricity maybe the most promising candidate for atomic-thick ferroelectrics. [ABSTRACT FROM AUTHOR]

High-temperature ferromagnetic two-dimensional (2D) materials with flat surfaces have been a long-sought goal due to their potential in spintronics applications. Through comprehensive first-principles calculations, we show that the recently synthesized MoN2 monolayer is such a material; it is ferromagnetic with a Curie temperature of nearly 420 K, which is higher than that of any flat 2D magnetic materials studied to date. This novel property, made possible by the electron-deficient nitrogen ions, render transition-metal dinitrides monolayers with unique electronic properties which can be switched from the ferromagnetic metals in MoN2, ZrN2, and TcN2 to half-metallic ones in YN2. Transition-metal dinitrides monolayers may, therefore, serve as good candidates for spintronics devices. [ABSTRACT FROM AUTHOR]

The electronic and optical properties of Cu2ZnSiS4, Cu2ZnSiSe4 and Cu2ZnSiTe4 in kesterite and stannite structures are systematically studied using first-principles calculations. Crystal field splitting, optical transitions, p-d bonding, and anti-bonding overlapping are analyzed. The physical and chemical trends in these properties are investigated with respect to the crystal structure and anion atomic number. The optical spectra, such as dielectric function, refractive index, reflectivity and absorption coefficient are explored in a broad range of energy. A good agreement between the calculated results and experimental data is obtained. [ABSTRACT FROM AUTHOR]

Based on density functional theory and the first principles molecular dynamics simulations, a threedimensional B-doped graphene-interconnected framework has been constructed that shows good thermal stability even after metal loading. The average binding energy of adsorbed Li atoms on the proposed material (2.64 eV) is considerably larger than the cohesive energy per atom of bulk Li metal (1.60 eV). This value is ideal for atomically dispersed Li doping in experiments. From grand canonical Monte Carlo simulations, high hydrogen storage capacities of 5.9 wt% and 52.6 g/L in the Li-decorated material are attained at 298 K and 100 bars. [ABSTRACT FROM AUTHOR]

The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as high-density multistate data storage. Although multiferroics have been broadly studied for decades, ferromagnetic ferroelectricity is rarely explored, especially in two-dimensional (2D) systems. Here we report the discovery of 2D ferromagnetic ferroelectricity in layered transition-metal halide systems. On the basis of first-principles calculations, we reveal that a charged CrBr3 monolayer exhibits in-plane multiferroicity, which is ensured by the combination of orbital and charge ordering as realized by the asymmetric Jahn-Teller distortions of octahedral Cr-Br6 units. As an example, we further show that (CrBr3)2Li is a ferromagnetic ferroelectric multiferroic. The explored phenomena and mechanism of multiferroics in this 2D system not only are useful for fundamental research in multiferroics but also enable a wide range of applications in nanodevices. [ABSTRACT FROM AUTHOR]

The quantum anomalous Hall (QAH) effect is a novel topological spintronic phenomenon arising from inherent magnetization and spin-orbit coupling. Various theoretical and experimental efforts have been devoted in search of intrinsic QAH insulators. However, up to now, it has only been observed in Cr or V doped (Bi,Sb)2Te3 film in experiments with very low working temperature. Based on the successful synthesis of transition metal halides, we use first-principles calculations to predict that the RuI3 monolayer is an intrinsic ferromagnetic QAH insulator with a topologically nontrivial global band gap of 11 meV. This topologically nontrivial band gap at the Fermi level is due to its crystal symmetry, thus the QAH effect is robust. Its Curie temperature, estimated to be ~360K using Monte Carlo simulation, is above room temperature and higher than most two-dimensional ferromagnetic thin films. The inclusion of Hubbard U in the Ru-d electrons does not affect this result. We also discuss the manipulation of its exchange energy and nontrivial band gap by applying in-plane strain. Our work adds an experimentally feasible member to the QAH insulator family, which is expected to have broad applications in nanoelectronics and spintronics. [ABSTRACT FROM AUTHOR]