We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdxTe and In1-xGaxAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions （real part 61 and imaginary part 62） are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdxTe, but changes little with for In1-xGaxAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors.
Double perovskite Bi2 FeCrO6 , related with multiferroic BiFeO3 , is very interesting because of its strong ferroelectricity and high magnetic Curie temperature beyond room temperature. We investigate its electronic structure and magnetic and optical properties by using a full-potential density-functional method. Our optimization shows that it is a robust ferrimagnetic semiconductor. This nonmetallic phase is formed due to crystal field splitting and spin exchange splitting, in contrast to previous studies. Spin exchange constants and optical properties are calculated. Our Monte Carlo magnetic Curie temperature is 450 K, much higher than any previously calculated value and consistent with experimental results. Our study and analysis reveal that the main magnetic mechanism is an antiferromagnetic superexchange between Fe and Cr over the intermediate O atom. These results are useful in understanding such perovskite materials and exploring their potential applications.
TiO2 has been recently used to realize high-temperature ferromagnetic semiconductors.In fact,it has been widely used for a long time as white pigment and sunscreen because of its whiteness,high refractive index,and excellent optical properties.However,its electronic structures and the related properties have not been satisfactorily understood.Here,we use Tran and Blaha＇s modified Becke-Johnson（TB-mBJ） exchange potential（plus a local density approximation correlation potential） within the density functional theory to investigate electronic structures and optical properties of rutile and anatase TiO2.Our comparative calculations show that the energy gaps obtained from mBJ method agree better with the experimental results than that obtained from local density approximation（LDA） and generalized gradient approximation（GGA）,in contrast with substantially overestimated values from many-body perturbation（GW） calculations.As for optical dielectric functions（both real and imaginary parts）,refractive index,and extinction coefficients as functions of photon energy,our mBJ calculated results are in excellent agreement with the experimental curves.Our further analysis reveals that these excellent improvements are achieved because mBJ potential describes accurately the energy levels of Ti 3d states.These results should be helpful to understand the high temperature ferromagnetism in doped TiO2.This approach can be used as a standard to understand electronic structures and the related properties of such materials as TiO2.
In order to gain a deeper understanding of the quantum criticality in the explicitly staggered dimerized Heisenberg models, we study a generalized staggered dimer model named the J0 J1 J2 model, which corresponds to the staggered j-j′ model on a square lattice and a honeycomb lattice when J1/J0 equals 1 and O, respectively. Using the quantum Monte Carlo method, we investigate all the quantum critical points of these models with J1/J0 changing from 0 to 1 as a function of coupling ratio a = J2/J0. We extract all the critical values of the coupling ratio ac for these models, and we also obtain the critical exponents v,β/ν, and η using different finite-size scaling ansatz,. All these exponents are not consistent with the three-dimensional Heisenberg universality class, indicating some unconventional quantum ciriteial points in these models.
