441 research outputs found
Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened
hybrid density functional scheme applied to the perovskite family LaMO3
(M=Sc-Cu) and discuss the role of the mixing parameter alpha (which determines
the fraction of exact Hartree-Fock exchange included in the density functional
theory (DFT) exchange-correlation functional) on the structural, electronic,
and magnetic properties. The physical complexity of this class of compounds,
manifested by the largely varying electronic characters
(band/Mott-Hubbard/charge-transfer insulators and metals), magnetic orderings,
structural distortions (cooperative Jahn-Teller like instabilities), as well as
by the strong competition between localization/delocalization effects
associated with the gradual filling of the t_2g and e_g orbitals, symbolize a
critical and challenging case for theory. Our results indicates that HSE is
able to provide a consistent picture of the complex physical scenario
encountered across the LaMO3 series and significantly improve the standard DFT
description. The only exceptions are the correlated paramagnetic metals LaNiO3
and LaCuO3, which are found to be treated better within DFT. By fitting the
ground state properties with respect to alpha we have constructed a set of
'optimum' values of alpha from LaScO3 to LaCuO3: it is found that the 'optimum'
mixing parameter decreases with increasing filling of the d manifold (LaScO3:
0.25; LaTiO3 & LaVO3: 0.10-0.15; LaCrO3, LaMnO3, and LaFeO3: 0.15; LaCoO3:
0.05; LaNiO3 & LaCuO3: 0). This trend can be nicely correlated with the
modulation of the screening and dielectric properties across the LaMO3 series,
thus providing a physical justification to the empirical fitting procedure.Comment: 32 pages, 29 figure
Tunable temperature induced magnetization jump in a GdVO3 single crystal
We report a novel feature of the temperature induced magnetization jump
observed along the a-axis of the GdVO3 single crystal at temperature TM = 0.8
K. Below TM, the compound shows no coercivity and remanent magnetization
indicating a homogenous antiferromagnetic structure. However, we will
demonstrate that the magnetic state below TM is indeed history dependent and it
shows up in different jumps in the magnetization only when warming the sample
through TM. Such a magnetic memory effect is highly unusual and suggesting
different domain arrangements in the supposedly homogenous antiferromagnetic
phase of the compound.Comment: 17 pages, 8 Figure
Crystal chemical and quantum chemical studies of Ba(Sr)-Nb oxide compounds
The information available on the BaO(SrO)-NbO-NbO2 system with the niobium atom in the lower oxidation degree is very limited. Very few compounds have been found previously in this system. They are BaNbO3, SrxNbO3(0,7=x=1), Ba2Nb2O9, SrNb8O14; and some suggestions on the BaNb8O14 existence have been made also. At the same time Nb-based oxide compounds could be quite interesting in the search of new noncopper high T(sub c) superconductors Researchers studied Ba(Sr) NbxO2x-2 and Ba2(Sr2)-NbxO2x-1 compositions in the phase diagram of BaO(SrO)-NbO-NbO2 system. The synthesis of the materials was carried out in vacuum at the temperatures of 1000 to 1500 C. Barium carbonate and niobium pentoxide were used as initial components. X-ray analysis was carried out
Quantum Versus Jahn-Teller Orbital Physics in YVO and LaVO
We argue that the large Jahn-Teller (JT) distortions in YVO and LaVO
should suppress the quantum orbital fluctuation. The unusual magnetic
properties can be well explained based on LDA+ calculations using
experimental structures, in terms of the JT orbital. The observed splitting of
the spin-wave dispersions for YVO in C-type antiferromagnetic state is
attributed to the inequivalent VO layers in the crystal structure, instead
of the ``orbital Peierls state''. Alternative stacking of -plane exchange
couplings produces the c-axis spin-wave splitting, thus the spin system is
highly three dimensional rather than quasi-one-dimensional. Similar splitting
is also predicted for LaVO, although it is weak.Comment: 4 pages, 2 tables, 2 figures, (accepted by PRL
A Plasma Reactor for the Synthesis of High-Temperature Materials: Electro Thermal, Processing and Service Life Characteristics
The three-jet direct-flow plasma reactor with a channel diameter of 0.054 m was studied in terms of service life, thermal, technical, and functional capabilities. It was established that the near-optimal combination of thermal efficiency, required specific enthalpy of the plasma-forming gas and its mass flow rate is achieved at a reactor power of 150 kW. The bulk temperature of plasma flow over the rector of 12 gauges long varies within 5500±3200 K and the wall temperature within 1900±850 K, when a cylinder from zirconium dioxide of 0.005 m thick is used to thermally insulate the reactor. The specific electric power reaches a high of 1214 MW/m{3}. The rated service life of electrodes is 4700 hours for a copper anode and 111 hours for a tungsten cathode. The projected contamination of carbides and borides with elec-trode-erosion products doesn't exceed 0.0001% of copper and 0.00002% of tungsten
Nanometer scale electronic reconstruction at the interface between LaVO3 and LaVO4
Electrons at interfaces, driven to minimize their free energy, are
distributed differently than in bulk. This can be dramatic at interfaces
involving heterovalent compounds. Here we profile an abrupt interface between V
3d2 LaVO3 and V 3d0 LaVO4 using electron energy loss spectroscopy. Although no
bulk phase of LaVOx with a V 3d1 configuration exists, we find a nanometer-wide
region of V 3d1 at the LaVO3/LaVO4 interface, rather than a mixture of V 3d0
and V 3d2. The two-dimensional sheet of 3d1 electrons is a prototypical
electronic reconstruction at an interface between competing ground states.Comment: 14 pages, 5 figure
Nano-Disperse Borides and Carbides: Plasma Technology Production, Specific Properties, Economic Evaluation
The experience of production and study on properties of nano-disperse chromium and titanium borides and carbides, and silicon carbide has been generalized. The structure and special service aspects of utilized plasma-metallurgical complex equipped with a three-jet direct-flow reactor with a capacity of 150 kW have been outlined. Processing, heat engineering and service life characteristics of the reactor are specified. The synthesis parameters of borides and carbides, as well as their basic characteristics in nano-disperse condition and their production flow diagram are outlined. Engineering and economic performance of synthesizing borides in laboratory and industrial conditions is assessed, and the respective segment of the international market as well
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