Xingao Gong

Predicting two-dimensional boron-carbon compounds by the global optimization method.

We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds for a wide range of boron concentrations. Our calculations show that: (1) All 2D B-C compounds are metallic except for BC(3) which is a magic case where the isolation of carbon six-membered ring by boron atoms results in a semi-conducting behavior. (2) For C-rich B-C compounds, the most stable 2D structures can be viewed as boron doped graphene structures, where boron atoms typically form 1D zigzag chains except for BC(3) in which boron atoms are uniformly distributed. (3) The most stable 2D structure of BC has alternative carbon and boron ribbons with strong in-between B-C bonds, which possesses a high thermal stability above 2000 K. (4) For B-rich 2D B-C compounds, there is a novel planar-tetracoordinate carbon motif with an approximate C(2)(v) symmetry.

Towards direct-gap silicon phases by the inverse band structure design approach.

Diamond silicon (Si) is the leading material in the current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.3 eV) between the direct gap and the indirect gap, which makes it an inefficient absorber of light. In this work, we develop a novel inverse band structure design approach based on the particle swarming optimization algorithm to predict the metastable Si phases with better optical properties than diamond Si. Using our new method, we predict a cubic Si(20) phase with quasidirect gaps of 1.55 eV, which is a promising candidate for making thin-film solar cells.

Strong Dzyaloshinskii-Moriya interaction and origin of ferroelectricity in Cu2OSeO3.

By performing density functional calculations, we investigate the origin of the Skyrmion state and ferroelectricity in Cu2OSeO3. We find that the Dzyaloshinskii-Moriya interactions between the two different kinds of Cu ions are extremely strong and induce the helical ground state and the Skyrmion state in the absence and presence of a magnetic field, respectively. On the basis of the general model for the spin-order induced polarization, we propose that the ferroelectric polarization of Cu2OSeO3 in the collinear ferrimagnetic state arises from an unusual mechanism, i.e., the single-spin-site contribution due to the spin-orbit coupling.

Giant ferroelectric polarization of CaMn7O12 induced by a combined effect of Dzyaloshinskii-Moriya interaction and exchange striction.

By extending our general spin-current model to noncentrosymmetric spin dimers and performing density functional calculations, we investigate the causes for the helical magnetic order and the origin of the giant ferroelectric polarization of CaMn7O12. The giant ferroelectric polarization is proposed to be caused by the symmetric exchange striction due to the canting of the Mn4+ spin arising from its strong Dzyaloshinskii-Moriya interaction. Our study suggests that CaMn7O12 may exhibit a novel magnetoelectric coupling mechanism in which the magnitude of the polarization is governed by the exchange striction, but the direction of the polarization by the chirality of the helical magnetic order.

Predicting the spin-lattice order of frustrated systems from first principles

A novel general method of describing the spin-lattice interactions in magnetic solids was proposed in terms of first principles calculations. The spin exchange and Dzyaloshinskii-Moriya interactions as well as their derivatives with respect to atomic displacements can be evaluated efficiently on the basis of density functional calculations for four ordered spin states. By taking into consideration the spin-spin interactions, the phonons, and the coupling between them, we show that the ground state structure of a representative spin-frustrated spinel, MgCr2 O4, is tetragonally distorted, in agreement with experiments. However, our calculations find the lowest energy for the collinear spin ground state, in contrast to previously suggested non-collinear models.

General Theory for the Ferroelectric Polarization Induced by Spin-Spiral Order

The ferroelectric polarization of triangular-lattice antiferromagnets induced by helical spin-spiral order is not explained by any existing model of magnetic-order-driven ferroelectricity. We resolve this problem by developing a general theory for the ferroelectric polarization induced by spin-spiral order and then by evaluating the coefficients needed to specify the general theory on the basis of density functional calculations. Our theory correctly describes the ferroelectricity of triangular-lattice antiferromagnets driven by helical spin-spiral order and incorporates known models of magnetic-order-driven ferroelectricity as special cases.

Ordered Semiconducting Nitrogen-Graphene Alloys

The interaction between substitutional nitrogen atoms in graphene is studied by performing first-principles calculations. The effective nearest-neighbor interaction between nitrogen dopants is found to be highly repulsive because of the strong electrostatic repulsion between nitrogen atoms. This interaction prevents the full nitrogen-carbon phase separation in nitrogen-doped graphene. Interestingly, there are two relatively stable nitrogen-nitrogen pair configurations, whose stability can be attributed to the anisotropy in the charge redistribution induced by nitrogen doping. We reveal two stable, ordered, semiconducting N-doped graphene structures, C{sub 3}N and C{sub 12}N, through the cluster-expansion technique and particle-swarm optimization method. In particular, we show that C{sub 12}N has a direct band gap of 0.98 eV. The heterojunctions between C{sub 12}N and graphene nanoribbons might be a promising basis for organic solar cells.

Helicoidal magnetic structure and ferroelectric polarization in Cu3Nb2O8

We investigate the origin of the coplanar helicoidal magnetic structure and the ferroelectric polarization in Cu3Nb2O8 by combining first-principles calculations and our spin-induced ferroelectric polarization model. The coplanar helicoidal spin state comes from the competition between the isotropic exchange interactions, and the ferroelectric polarization from the symmetric exchange striction with slight spin canting. However, the direction of the polarization is not determined by the orientation of the spin rotation plane.