Arne Kjekshus

Theoretical investigation of magnetoelectric behavior in BiFeO3

The magnetoelectric behavior of BiFeO3 has been explored on the basis of accurate density functional calculations. We are able to predict structural, electronic, magnetic, and ferroelectric properties of BiFeO3 correctly without including any strong correlation effect in the calculation. Unlike earlier calculations, the equilibrium structural parameters are found to be in very good agreement with the experimental findings. In particular, the present calculation correctly reproduced experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction. At high pressure we predicted a pressure-induced structural transition from rhombohedral (R3c) to an orthorhombic (Pnma) structure. The total energy calculations at expanded lattice show two lower energy ferroelectric phases (with monoclinic Cm and tetragonal P4mm structures), closer in energy to the ground state phase. Spin-polarized band-structure calculations show that BiFeO3 will be an insulator in Aand G-type antiferromagnetic phases and a metal in C-type antiferromagnetic, ferromagnetic configurations, and in the nonmagnetic state. Chemical bonding in BiFeO3 has been analyzed using partial density-of-states, charge density, charge transfer, electron localization function, Born-effective-charge tensor, and crystal orbital Hamiltonian population analyses. Our electron localization function analysis shows that stereochemically active lone-pair electrons are present at the Bi sites which are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization of 88.7 μC/cm is predicted in accordance with recent experimental findings, but differing by an order of magnitude from earlier experimental values. The strong spontaneous polarization is related to the large values of the Born-effective-charges at the Bi sites along with their large displacement along the [111] direction of the cubic perovskite-type reference structure. Our polarization analysis shows that partial contributions to polarization from the Fe and O atoms almost cancel each other and the net polarization present in BiFeO3 mainly (> 98%) originates from Bi atoms. We found that the large scatter in experimentally reported polarization values in BiFeO3 is associated with the large anisotropy in the spontaneous polarization.

Pressure-induced structural transitions in MgH2.

The stability of MgH2 has been studied up to 20 GPa using density-functional total-energy calculations. At ambient pressure alpha-MgH2 takes a TiO2-rutile-type structure. alpha-MgH2 is predicted to transform into gamma-MgH2 at 0.39 GPa. The calculated structural data for alpha- and gamma-MgH2 are in very good agreement with experimental values. At equilibrium the energy difference between these modifications is very small, and as a result both phases coexist in a certain volume and pressure field. Above 3.84 GPa gamma-MgH2 transforms into beta-MgH2, consistent with experimental findings. Two further transformations have been identified at still higher pressure: (i) beta- to delta-MgH2 at 6.73 GPa and (ii) delta- to epsilon-MgH2 at 10.26 GPa.

Electronic structure and optical properties of ZnX (X=O, S, Se, Te): A density functional study

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the local-density approximation (LDA), generalized-gradient approximation, and

Growth of manganese oxide thin films by atomic layer deposition

\mathrm{LDA}+U

Detailed electronic structure studies on superconducting MgB 2 and related compounds

approaches. Calculations of the optical spectra have been performed for the energy range

Pressure-induced phase of NaAlH4: A potential candidate for hydrogen storage?

0\char21{}20\phantom{\rule{0.3em}{0ex}}\mathrm{eV}

The crystal structure of magnesium dicarbide

, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers-Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.

Coulomb correlation effects in zinc monochalcogenides

Thin films of manganese oxide are made by the ALD (atomic layer deposition) technique using Mn(thd)3 (Hthd=2,2,6,6-tetramethylheptan-3,5-dione) and ozone as precursors. Pulse parameters for ALD-type growth are established and such growth can be achieved at deposition temperatures between 138 and 210 °C. Films have been deposited on both soda-lime glass and Si(100) single crystals. The electrical resistivities of as-deposited films grown on soda-lime glass are measured to be 0.3–3.2 Ω cm (linear four-point-probe measurements).

Ground-state and excited-state properties of LaMnO 3 from full-potential calculations

Our recent electronic structure studies on series of transition metal diborides indicated that the electron phonon coupling constant is much smaller in these materials than in superconducting intermetallics. However experimental studies recently show an exceptionally large superconducting transition temperature of 40 K in MgB2. In order to understand the unexpected superconducting behavior of this compound we have made electronic structure calculations for MgB2 and closely related systems. Our calculated Debye temperature from the elastic properties indicate that the average phonon frequency is very large in MgB2 compared with other superconducting intermetallics and the exceptionally high Tc in this material can be explained through BCS mechanism only if phonon softening occurs or the phonon modes are highly anisotropic. We identied a doubly-degenerate quasi-two dimensional key-energy band in the vicinity ofEF along -A direction of BZ (having equal amount of B px and py character) which play an important role in deciding the superconducting behavior of this material. Based on this result, we have searched for similar kinds of electronic feature in a series of isoelectronic compounds such as BeB2, CaB2 ,S rB 2 ,L iBC and MgB 2C2 and found that MgB2C2 is one potential material from the superconductivity point of view. We have also investigated closely related compound MgB4 and found that its EF is lying in a pseudogap with a negligibly small density of states at EF which is not favorable for superconductivity. There are contradictory experimental results regarding the anisotropy in the elastic properties of MgB2 ranging from isotropic, moderately anisotropic to highly anisotropic. In order to settle this issue we have calculated the single crystal elastic constants for MgB2 by the accurate full-potential method and derived the directional dependent linear compressibility, Young’s modulus, shear modulus and relevant elastic properties from these results. We have observed large anisotropy in the elastic properties consistent with recent high-pressure measurements. Our calculated polarized optical dielectric tensor shows highly anisotropic behavior even though it possesses isotropic transport property. MgB2 possesses a mixed bonding character and this has been veried from density of states, charge density and

High hydrogen content complex hydrides: A density-functional study

The electronic structure and structural stability of the technologically interesting material NaAlH4 are studied using an ab initio projected augmented plane-wave method for different possible structure modifications. We predict that α-NaAlH4 converts to β-NaAlH4 at 6.43 GPa with a 4 % volume contraction. Both modifications have nonmetallic character with finite energy gaps, the calculated band gap for β-NaAlH4 being almost half of that for the α phase. β-NaAlH4 stores hydrogen more volume efficient than the α phase and would if stabilized at ambient conditions be an interesting candidate for further studies with regard to hydrogen absorption/desorption efficiency.