Using first-principles density functional calculations, electronic and optical properties of ferromagnetic semiconductor EuO are investigated. In particular, we have developed a way to obtain the spin-dependent optical response of the magnetic materials, which is helpful to verify the spin-dependent band structure of EuO. Significantly different optical responses from spin-up and spin-down channels are obtained in both linear and nonlinear cases, making it possible to distinguish contributions from different spin-channels in the optical absorption spectra if spin-flip process can be neglected. In addition, the red-shift of the absorption edge from paramagnetic to ferromagnetic ordering is explained by exchange interactions. Using such method, we have also compared the optical properties of multiferroic EuO which is induced by strong epitaxial strain. Our results show that from tensile to compressive strain, the blue-shift of the leading absorption peaks in the optical spectra, the red-shift of the optical band gap in spin-up state can be observed, consistent to the energy difference between spin-splitting orbits. The spin-dependent nonlinear optical properties reveal that in the infrared and visible light region, the contributions to second-harmonic generation (SHG) susceptibilities are mainly from spin-majority channels. In addition, the strain effect is also discussed. With the increase of epitaxial strain, the larger energy shift of the leading absorption peaks, and the more remarkable nonlinear optical response can be obtained.

We report a systematic theoretical study on the ferroelectric behavior of ultrathin three-component ferroelectric films, e.g., CaTiO3-BaTiO3-SrTiO3, sandwiched between electrodes. Using first-principles calculations we demonstrate that such structures have intrinsic asymmetric ferroelectricity which is robust even at the nanoscale. In addition, there exists a certain relationship between the polarization directions and geometric stacking sequences of the superlattices. Specifically, the lowest energy states always have polarizations pointing from CaTiO3 via BaTiO3 to SrTiO3, while the sequence in the metastable states is SrTiO3-BaTiO3-CaTiO3. Therefore we were able to distinguish one ferroelectric state from its opposite state by means of their geometric stackings along the polarization directions. Besides this, band alignment analysis reveals that such structures are well behaved at the metal/ferroelectric interface, confirming the credibility and reliability of our first-principles calculation. Our finding may suggest a controllable and unambiguous way to build ferroelectric and multiferroic tunnel junctions.

We report a systematic study on the structural, electronic, magnetic, and ferroelectric properties of [111]-oriented BiFeO3/BiAlO3 (BFO/BAO) superlattice using density-functional calculations. It is found that the Fe-O-Fe superexchange interactions in BFO/BAO superlattice are greatly suppressed by the inserted BAO layers, with the antiferromagnetic-ferromagnetic transition energy decreasing from around 280 meV per BFO formula unit (five atoms) to 11.6 meV per BFO/BAO formula unit (ten atoms). The tensile strain can further decrease this energy, making the magnetic transition more plausible. In addition, we find that BFO/BAO superlattice preserves the large ferroelectric polarization as well as energy gap of bulk BFO. Therefore, BAO may be a good candidate for constructing the BFO-based superlattice with improved multiferroicity.

Using density-functional theory calculations, we investigate the magnetic as well as the dynamical properties of tetragonal SrRuO3 (SRO) under the influence of epitaxial strain. It is found that both tensile and compressive strain in the xy-plane can induce an abrupt change in the magnetic moment of the Ru atom. In particular, under an in-plane compressive strain of ~4%, a ferromagnetic to nonmagnetic transition is induced, whereas for a tensile strain larger than 3%, the magnetic moment of Ru drops gradually with increase of the strain, exhibiting a weak ferromagnetic state. We find that these magnetic transitions can be qualitatively explained by the Stoner model. In addition, frozen-phonon calculations at the Γ point and phonon dispersion calculations reveal that structural instabilities can occur under both compressive and tensile strain. These instabilities are very similar to those of the ferroelectric perovskite oxides, even though SRO remains metallic in the range we studied. This might have an influence on the physical properties of oxide supercells having SRO as a constituent.

Valence band offsets of the strained and longitudinally relaxed diamond/c-BN superlatticesTANG Min-yan ( ), XU Run ( ), GAO Yong-chao ( ), WANG Lin-jun ( ) Abstract The valence band offsets of the strained and longitudinally relaxed diamond/cubic boron-nitride (c-BN) (110) superlattice are investigated by the plane wave density functional theory approach and using the on-site core electron as a reference energy level. For the strained diamond/c-BN superlattice, the valence band offset of around 1.50 eV is in good agreement with those using all the electrons methods. As for the longitudinally relaxed superlattice, the valence band offset of around 1.28 eV is smaller than that of the strained superlattice. The reason for this is mainly due to the split of the valence band maximum caused by the anisotropic strain.