Physical properties of the cubic spinel LiMn2O4

We have performed an ab initio study of structural, electronic, magnetic, vibrational and thermal properties of the cubic spinel LiMn₂O₄ by employing the density functional theory, the linear-response formalism, and the plane-wave pseudopotential method. An analysis of the electronic structure with the help of electronic density of states shows that the density of states at the Fermi level (N (E_F)) is found to be governed by the Mn 3d electrons with some contributions from the 2p states of O atoms. It is important to note that the contribution of Mn 3d states to N(_EF)$N\left(E_F\right)$ is as much as 85%. From our phonon calculations, we have obtained that the main contribution to phonon density of states (below 250 cm⁻¹) comes from the coupled motion of Mn and O atoms while phonon modes between 250 cm⁻¹ and 375 cm⁻¹ are characterized by the vibrations of all the three types of atoms. The contribution from Li increases rapidly at higher frequency (above 375 cm⁻¹) due to the light mass of this atom. Finally, the specific heat and the Debye temperature at 300 K are calculated to be 249.29 J/mol K and 820.80 K respectively.     

Changes in diffusion tensor imaging (DTI) eigenvalues of skeletal muscle due to hybrid exercise training

Several studies have proposed the cell membrane as the main water diffusion restricting factor in the skeletal muscle cell. We sought to establish whether a particular form of exercise training (which is likely to affect only intracellular components) could affect water diffusion. The purpose of this study is to characterise prospectively the changes in diffusion tensor imaging (DTI) eigenvalues of thigh muscle resulting from hybrid training (HYBT) in patients with non-alcoholic fatty liver disease (NAFLD). Twenty-one NAFLD patients underwent HYBT for 30 minutes per day, twice a week for 6 months. Patients were scanned using DTI of the thigh pre- and post-HYBT. Fractional anisotropy (FA), apparent diffusion coefficient (ADC), the three eigenvalues lambda 1 (λ1), λ2, λ3, and the maximal cross sectional area (CSA) were measured in bilateral thigh muscles: knee flexors (biceps femoris (BF), semitendinosus (ST), semimembranous (SM)) and knee extensors (medial vastus (MV), intermediate vastus (IV), lateral vastus (LV), and rectus femoris (RF)), and compared pre- and post-HYBT by paired t-test. Muscle strength of extensors (P < 0.01), but not flexors, increased significantly post-HYBT. For FA, ADC and eigenvalues, the overall picture was of increase. Some (P < 0.05 in λ2 and P < 0.01 in λ1) eigenvalues of flexors and all (λ1-λ3) eigenvalues of extensors increased significantly (P < 0.01) post-HYBT. HYBT increased all 3 eigenvalues. We suggest this might be caused by enlargement of muscle intracellular space.     

Anomalous temperature dependence of elastic constant c44 in V, Nb, Ta, Pd, and Pt

The anomalous temperature dependence of elastic constant c₄₄ for elements V, Nb, Ta, Pd, and Pt, has been calculated using first-principles theory. It is shown that the variation of elastic constant for simple elements can be approximated as the sum of thermal expansion and electronic components. The thermal expansion contributes the normal linearly decreasing effect to the elastic constant with temperature, while electronic contribution is determined by the unique character of electronic structure of elements and leads to the anomalous effect to the elastic constant with temperature.     

Fluorine, chlorine and iodine adsorption on the Ge(0 0 1) surface: Comparative study for the coverage of 0.75 and 1 monolayer

Theoretical study of the adsorption of 0.75 and 1 monolayer of F, Cl, and I on the Ge(0 0 1)-p(1×2) surface is presented. Various stable atomic configurations are considered, their surface electronic properties are discussed by means of the density-of-states analysis, and the corresponding STM images are simulated. While the results obtained for Cl and I are similar to those known for Br, the F-covered surfaces exhibit noticeably different features.     

DFT(B3LYP/LanL2DZ), non-linear optical and electrical studies of a new hybrid compound: [C6H10(NH3)2]CoCl4·H2O

A new organic-inorganic material [C₆H₁₀(NH₃)₂]CoCl₄·H₂O was reported. The title compound was synthesized at room temperature by slow evaporation and then characterized by a single X-ray diffraction, spectroscopic measurements, thermal analysis and dielectric technique. It crystallizes in the non-centrosymmetric space group Pna2₁ with the following unit cell parameters: a=12.5328(1) Å, b=9.0908(1) Å, c=11.7440(1) and α=β=γ=90°. The structure can be described by the alternation of two different cationic-anionic layers. It consists of isolated H₂O, isolated [CoCl₄]²⁻ tetrahedral anions and diammoniumcyclohexane [C₆H₁₀(NH₃)₂]²⁺ cations, which are connected via N–H…Cl, N–H…O and O–H…N hydrogen bonds. The Hirshfeld surface analysis was conducted to investigate intermolecular interactions and associated 2D fingerprint plots, revealing the relative contribution of these interactions in the crystal structure quantitatively. Theoretical calculations were performed using DFT/B3LYP/LanL2DZ method for studying the molecular structure and vibrational spectra and especially to examine the non-linear optical behavior of the compound. Solid state ¹³C NMR spectrum shows three signals correspond to three different carbon environments. Thermal analysis discloses a phase transition at the temperature 315 K and the evaporation of water molecule at 327 K. A detailed dielectric study was reported and shows a good agreement with thermal measurements.     

The stabilities, electronic structures and elastic properties of Rbben As systems

The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs₂ in the MgCu₂ structure, Rb₃As in Na₃As, Cu₃P and Li₃Bi structures, and Rb₅As₄ in the A₅B₄ structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.     

Electron-mediated ferromagnetism in Fe-doped InP: Theory and experiment

We report on the electron-mediated ferromagnetism in Fe-doped InP from both first-principles calculations and experiments. Theoretically, based on the spin-polarized density functional theory within the Heyd-Scuseria-Ernzerhof (HSE03) approach, we systematically investigate the magnetic properties of Fe-doped InP and predict the existence of electron-mediated ferromagnetism. Experimentally, by diffusing Fe into the n-type InP wafer with thermal annealing at 800 C, we observe room-temperature ferromagnetism in InP:Fe, which is in agreement with the theoretical prediction.     

Edge states at the interface between monolayer and bilayer graphene

The electronic properties for monolayer-bilayer hybrid graphene with zigzag interface are studied by both the Dirac equation and numerical calculation in zero field and in a magnetic field. Basically there are two types of zigzag interface dependent on the way of lattice stacking at the edge. Our study shows they have different locations of the localized edge states. Accordingly, the energy-momentum dispersion and local density of states behave quit differently along the interface near the Fermi energy EF=0.     

Structural and electronic properties of type-I and type-VIII Ba8Ga16Sn30 clathrates under compression

The total energy and electronic structures for type-I (β phase) and type-VIII (α phase) Ba₈Ga₁₆Sn₃₀ clathrates under hydrostatic pressure have been investigated using density functional theory (DFT) calculations. It was found that the type-VIII phase is more stable than the type-I one at ambient conditions and that β→α phase transition can not occur under hydrostatic pressure. The band structures show that the type-I and type-VIII Ba₈Ga₁₆Sn₃₀ are indirect semiconductors with band gaps of 0.24 eV and 0.19 eV, respectively. The results suggested that type-I clathrate Ba₈Ga₁₆Sn₃₀ has a larger value of the thermoelectric (TE) power than that of type-VIII clathrate. We found that pressure tuning changes the k-point of conduction band minimum (CBM) in the Brillouin zone for β-phase, but it is not the case for α-phase. Furthermore, the results show that the pressure can change the interaction between guest atoms and the host lattice, and consequently results in the decrease of the band gap of β-phase and the increase of the band gap of α-phase, indicating that the pressure effect can play an important role in the magnitude of the TE power.     

DFT study of Pt adsorption on low index SrTiO3 surfaces: SrTiO3(1 0 0), SrTiO3(1 1 1) and SrTiO3(1 1 0)

Density Functional Theory has been used to determine the energetically preferred structures of submonolayer, monolayer, and multilayer Pt films on both ideal terminations of SrTiO₃(1 0 0), SrTiO₃(1 1 1), and SrTiO₃(1 1 0). The strength of the resulting metal/metal oxide interfaces was characterized by the adsorption energy of the film and the film’s work of separation. The two polar surfaces, SrTiO₃(1 1 1) and SrTiO₃(1 1 0), form significantly stronger interfaces than the non-polar SrTiO₃(1 0 0) surface. Approximate criteria were applied to predict the growth mode of Pt on each surface.