Hexagonal LuMnO3 revisited

The crystal structure of hexagonal LuMnO3 at room temperature is isomorphous with YMnO3 and deviates in important details from early work. Mn is near the centre of its oxygen coordination environment. On the threefold axes, the apical O-Lu bonds have alternating long and short bond lengths, leading to ferroelectric behaviour. The sample studied was composed of almost equal volumes of inversion twins

Hexagonal LuMnO3 revisited

The crystal structure of hexagonal LuMnO3 at room temperature is isomorphous with YMnO3 and deviates in important details from early work. Mn is near the centre of its oxygen coordination environment. On the threefold axes, the apical O-Lu bonds have alternating long and short bond lengths, leading to ferroelectric behaviour. The sample studied was composed of almost equal volumes of inversion twins

Electron energy-loss spectroscopy of boron-doped layers in amorphous thin film silicon solar cells

Electron energy-loss spectroscopy (EELS) is used to study p-doped layers in n-i-p amorphous thin film Si solar cells grown on steel foil substrates. For a solar cell in which an intrinsic amorphous hydrogenated Si (a-Si-H) layer is sandwiched between 10-nm-thick n-doped and p-doped a-Si:H layers, we assess whether core-loss EELS can be used to quantify the B concentration. We compare the shape of the measured B K edge with real space ab initio multiple scattering calculations and show that it is possible to separate the weak B K edge peak from the much stronger Si L edge fine structure by using log-normal fitting functions. The measured B concentration is compared with values obtained from secondary ion mass spectrometry, as well as with EELS results obtained from test samples that contain ∼200-nm-thick a-Si:H layers co-doped with B and C. We also assess whether changes in volume plasmon energy can be related to the B concentration and/or to the density of the material and whether variations of the volume plasmon line-width can be correlated with differences in the scattering of valence electrons in differently doped a-Si:H layers.Fil: Duchamp, M.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; AlemaniaFil: Boothroyd, C.B.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; AlemaniaFil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; ArgentinaFil: Van Aken, B.B.. No especifíca;Fil: Soppe, W.J.. No especifíca;Fil: Dunin-Borkowski, R.E.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemani

Electron energy-loss spectroscopy of boron-doped layers in amorphous thin film silicon solar cells

Electron energy-loss spectroscopy (EELS) is used to study p-doped layers in n-i-p amorphous thin film Si solar cells grown on steel foil substrates. For a solar cell in which an intrinsic amorphous hydrogenated Si (a-Si-H) layer is sandwiched between 10-nm-thick n-doped and p-doped a-Si:H layers, we assess whether core-loss EELS can be used to quantify the B concentration. We compare the shape of the measured B K edge with real space ab initio multiple scattering calculations and show that it is possible to separate the weak B K edge peak from the much stronger Si L edge fine structure by using log-normal fitting functions. The measured B concentration is compared with values obtained from secondary ion mass spectrometry, as well as with EELS results obtained from test samples that contain ∼200-nm-thick a-Si:H layers co-doped with B and C. We also assess whether changes in volume plasmon energy can be related to the B concentration and/or to the density of the material and whether variations of the volume plasmon line-width can be correlated with differences in the scattering of valence electrons in differently doped a-Si:H layers.Fil: Duchamp, M.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; AlemaniaFil: Boothroyd, C.B.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; AlemaniaFil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; ArgentinaFil: Van Aken, B.B.. No especifíca;Fil: Soppe, W.J.. No especifíca;Fil: Dunin-Borkowski, R.E.. Helmholtz Gemeinschaft. Forschungszentrum Jülich; Alemani

Evidence for orbital ordering in LaCoO3

We present powder and single crystal X-ray diffraction data as evidence for a monoclinic distortion in the low spin (S=0) and intermediate spin state (S=1) of LaCoO3. The alternation of short and long bonds in the ab plane indicates the presence of eg orbital ordering induced by a cooperative Jahn-Teller distortion. We observe an increase of the Jahn-Teller distortion with temperature in agreement with a thermally activated behavior of the Co3+ ions from a low-spin ground state to an intermediate-spin excited state.Comment: Accepted to Phys. Rev.

Strong-correlation effects in Born effective charges

Large values of Born effective charges are generally considered as reliable indicators of the genuine tendency of an insulator towards ferroelectric instability. However, these quantities can be very much influenced by strong electron correlation and metallic behavior, which are not exclusive properties of ferroelectric materials. In this paper we compare the Born effective charges of some prototypical ferroelectrics with those of magnetic, non-ferroelectric compounds using a novel, self-interaction free methodology that improves on the local-density approximation description of the electronic properties. We show that the inclusion of strong-correlation effects systermatically reduces the size of the Born effective charges and the electron localization lengths. Furthermore we give an interpretation of the Born effective charges in terms of band energy structure and orbital occupations which can be used as a guideline to rationalize their values in the general case.Comment: 10 pages, 4 postscript figure

A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in the density functional. Since the application of a fully self-consistent self-interaction correction is highly demanding even for moderately large systems, we pursue a strategy of approximating the self-interaction corrected potential with a non-local, pseudopotential-like projector, first generated within the isolated atom and then updated during the self-consistent cycle in the crystal. This scheme, whose implementation is totally uncomplicated and particularly suited for the pseudopotental formalism, dramatically improves the LSDA results for a variety of compounds with a minimal increase of computing cost.Comment: 18 pages, 14 figure

Influence of magnetic on ferroelectric ordering in LuMnO₃

We have studied the influence of antiferromagnetic ordering on the local dielectric moments of the MnO_5 and LuO_7 polyhedra by measuring neutron powder diffraction patterns of LuMnO_3 at temperatures near T_N. We show that the coupling is weak, because the magnetic exchange coupling is predominantly in the ab-plane of the MnO_5 trigonal bipyramids, and the electric dipole moments, originating in the LuO_7 polyhedra, are oriented along the hexagonal c-axis. Anomalies in the dielectric properties near T_N are thus caused by the geometric constraints between the MnO_5 and the LuO_7 polyhedra