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Rutile CrO2 is the most important half-metallic material with nearly 100% spin polarization at the Fermi level, and rutile TiO2 is a wide-gap semiconductor with many applications. Here, we show through first-principles investigation that a single-unit-cell CrO2 layer on rutile TiO2 (001) surface is ferromagnetic and semiconductive with a gap of 0.54 eV, and its electronic state transits abruptly to a typical metallic state when an electrical field is applied. Consequently, this makes an interesting electrical switching effect which may be useful in designing spintronic devices. [ABSTRACT FROM AUTHOR]

Fast quantum spin manipulation is needed to design spin-based quantum logic gates and other quantum applications. Here, we construct the exact evolution operator of the nitrogen-vacancy-center (NV) spin in diamond under external magnetic fields, and investigate the nonadiabatic geometric phases—both cyclic and non-cyclic—in these fast-manipulated NV spin systems. It is believed that the nonadiabatic geometric phases can be measured in future experiments, and that these fast quantum manipulations can be useful in designing spin-based quantum applications. [ABSTRACT FROM AUTHOR]

Since the advent of graphene, two-dimensional (2D) materials have become very attractive and there is growing interest in exploring new 2D materials beyond graphene. Here, through density-functional theory (DFT) calculations, we predict 2D wide-band-gap II–V semiconductor materials of M3X2 (M = Zn, Cd and X = N, P, As) with a dilated graphene-like honeycomb structure. In this structure the group-V X atoms form two X-atomic planes symmetrically astride the centering group-IIB M atomic plane. Our DFT calculation shows that 2D Zn3N2, Zn3P2 and Zn3As2 have direct band gaps of 2.87, 3.81 and 3.55 eV, respectively, and 2D Cd3N2, Cd3P2 and Cd3As2 exhibit indirect band gaps of 2.74, 3.51 and 3.29 eV, respectively. Each of the six 2D materials is shown to have effective carrier (either hole or electron) masses down to 0.03m0–0.05m0. The structural stability and feasibility of experimental realization of these 2D materials has been shown in terms of DFT phonon spectra and total energy comparison with related existing bulk materials. On the experimental side, there already are many similar two-coordinate structures of Zn and other transition metals in various organic materials. Therefore, these 2D semiconductors can enrich the family of 2D electronic materials and may have promising potential for achieving novel transistors and optoelectronic devices. [ABSTRACT FROM AUTHOR]

Using Floquet theory, we illustrate that Floquet Weyl fermions can be created in three-dimensional stacked graphene systems irradiated by circularly polarized light. One or two semi-Dirac points can be formed due to overlapping of Floquet subbands. Each pair of Weyl points have a two-component semi-Dirac point parent, instead of a four-component Dirac point parent. Decreasing the light frequency will make the Weyl points move in the momentum space, and the Weyl points can approach to the Dirac points when the frequency becomes very small. The frequency-amplitude phase diagram is worked out. It is shown that there exist Fermi arcs in the surface Brillouin zones in semi-infinitely stacked and finitely multilayered graphene systems irradiated by circularly polarized light. The Floquet Weyl points emerging due to the overlap of Floquet subbands provide a new platform to study Weyl fermions. [ABSTRACT FROM AUTHOR]

The electronic structures, the effective masses, and optical properties of spinel CdCr2S4 are studied by using the full-potential linearized augmented planewave method and a modified Becke–Johnson exchange functional within the density-functional theory. Most importantly, the effects of the spin–orbit coupling (SOC) on the electronic structures and carrier effective masses are investigated. The calculated band structure shows a direct band gap. The electronic effective mass and the hole effective mass are analytically determined by reproducing the calculated band structures near the BZ center. SOC substantially changes the valence band top and the hole effective masses. In addition, we calculated the corresponding optical properties of the spinel structure CdCr2S4. These should be useful to deeply understand spinel CdCr2S4 as a ferromagnetic semiconductor for possible semiconductor spintronic applications. [ABSTRACT FROM AUTHOR]

It has been proposed that antiferromagnetic Fe adatom spins on semiconductor Cu–N surfaces can be used to store information (Loth et al 2012 Science335 196). Here, we investigate spin dynamics of such antiferromagnetic systems through Monte Carlo simulations. We find out the temperature and size laws of switching rates of Néel states and show that the Néel states can become stable enough for the information storage when the number of spins reaches one or two dozens of the Fe spins. We also explore promising methods for manipulating the Néel states. These could help realize information storage with such antiferromagnetic spin systems. [ABSTRACT FROM AUTHOR]

We use first-principles methods to investigate the energetics of oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize the structure of most compounds and control their physical (e.g., conductive, magnetic) properties. Based on an analytical form of the relevant potential energy surface, we discuss the conditions for the stability of various polymorphs presenting different rotation patterns, and obtain numerical results for a collection of thirty-five representative materials. Our results reveal the mechanisms responsible for the frequent occurrence of a particular structure that combines antiphase and in-phase rotations, i.e., the orthorhombic P b n m phase displayed by about half of all perovskite oxides, as well as by many nonoxidic perovskites. In essence, the P b n m phase benefits from the simultaneous occurrence of antiphase and in-phase tilt patterns that compete with each other, but not as strongly as to be mutually exclusive. We also find that secondary antipolar modes, involving the A cations, contribute to weaken the competition between tilts of different types, and thus play a key role in the stabilization of the P b n m structure. Our results thus confirm and better explain previous observations for particular compounds in the literature. Interestingly, we also find that strain effects, which are known to be a major factor governing phase competition in related (e.g., ferroelectric) perovskite oxides, play no essential role as regards the relative stability of different rotational polymorphs. Further, we discuss why the P b n m structure stops being the ground state in two opposite limits--namely, for large and small A cations--showing that very different effects become relevant in each case. Our work thus provides a comprehensive discussion and reference data on these all-important and abundant materials, which will be useful to better understand existing compounds as well as to identify new strategies for materials engineering [ABSTRACT FROM AUTHOR]