640 research outputs found
Orbital structure and magnetic ordering in stoichiometric and doped crednerite CuMnO2
The exchange interactions and magnetic structure in layered system CuMnO2
(mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with
triangular layers distorted due to orbital ordering of the Mn3+ ions, are
studied by ab-initio band-structure calculations, which were performed within
the GGA+U approximation. The exchange interaction parameters for the Heisenberg
model within the Mn-planes and between the Mn-planes were estimated. We explain
the observed in-plane magnetic structure by the dominant mechanism of the
direct d-d exchange between neighboring Mn ions. The superexchange via O ions,
with 90 degree Mn-O-Mn bonds, plays less important role for the in-plane
exchange. The interlayer coupling is largely dominated by one exchange path
between the half-filled 3z^2-r^2 orbitals of Mn3+. The change of interlayer
coupling from antiferromagnetic in pure CuMnO2 to ferromagnetic in doped
material is also explained by our calculations
Electronic structure of VO: charge ordering, metal-insulator transition and magnetism
The low and high-temperature phases of VO have been studied by
\textit{ab initio} calculations. At high temperature, all V atoms are
electronically equivalent and the material is metallic. Charge and orbital
ordering, associated with the distortions in the V pseudo-rutile chains, occur
below the metal-insulator transition. Orbital ordering in the low-temperature
phase, different in V and V chains, allows to explain the
distortion pattern in the insulating phase of VO. The in-chain magnetic
couplings in the low-temperature phase turn out to be antiferromagnetic, but
very different in the various V and V bonds. The V dimers
formed below the transition temperature form spin singlets, but V ions,
despite dimerization, apparently participate in magnetic ordering.Comment: 10 pages, 6 figures, 2 table
Carrier transport and screening in n-i-p-i crystals
The variation of the energy spectrum of n-i-p-i crystals under excitation was examined and the
influence of the reduction of the screening length on the ratio between the coefficient of diffusion
and the mobility of the current carriers was established. It is shown that the filling of subband
states by carriers results in an anomalous behaviour of the diffusivity-mobility ratio. The effect
occurs in the electric quantum limit and at room temperature as well
Abnormal Character of the Diffusivity-mobility Ratio in Doping Superlattices
The influence of high level of doping in type n-i-p-i crystal structures on electron and hole state distributions is examined. Abnormal behaviour in the diffusivity- mobility ratio due to shortening of the density
state tails under excitation of doping Superlattices is described
Calculation of energy characteristics for Si1-xGex-Si strucrures with single quantum wells
Energy characteristics of Si1–xGex–Si quantum-size structures with single quantum wells were calculated numerically
based on a four-band k⋅p method. Analytical expressions for the Luttinger parameters are obtained
as functions of the component composition of Si1–xGex compounds. Analytical expressions for the energy h−ω
of optical band-to-band transitions are obtained in an effective mass approximation and agree well with numerical
calculations by the k⋅p method. This allows one to determine accurately a range of changes while
varying the component compositions and thickness of the active and barrier layers
Production of broadband modal gain spectra in asymmetric multiple quantum-well Ga0.47In0.53As/Ga0.18In0.82As0.4P0.6 heterostructures
The modal gain spectra of asymmetric multiple
quantum-well Ga0.47In0.53As/Ga0.18In0.82As0.4P0.6 hetero-
structures are theoretically analysed within the framework
of the four-band kp method. An efficient procedure for
obtaining the broadband and almost êat gain spectrum is
proposed. The designs of semiconductor radiation sources
with different sets of nonuniformly excited quantum wells
producing broadband amplification in spectral ranges from
1.28 to 1.525 \mu m and from 1.36 to 1.6 \mu m are calculated
Structural transition in AuAgTe4 under pressure
Gold is inert and forms very few compounds. One of the most interesting of
those is calaverite AuTe2, which has incommensurate structure and which becomes
superconducting when doped or under pressure. There exist a "sibling" of AuTe2
the mineral sylvanite AuAgTe4, which properties are almost unknown. In
sylvanite Au and Ag ions are ordered in stripes, and Te6 octahedra around
metals are distorted in such a way that Ag becomes linearly coordinated, what
is typical for Ag^{1+}, whereas Au is square coordinated - it is typical for
d^8 configurations, i.e. one can assign to Au the valence 3+. Our theoretical
study shows that at pressure P_C ~ 5 GPa there should occur in it a structural
transition such that above this critical pressure Te6 octahedra around Au and
Ag become regular and practically identical. Simultaneously Te-Te dimers,
existing at P = 0 GPa, disappear, and material from a bad metal becomes a usual
metal with predominantly Te 5p states at the Fermi energy. We expect that,
similar to AuTe2, AuAgTe4 should become superconducting above P_C.Comment: 8 pages, 4 figure
Crystal field splitting in correlated systems with the negative charge-transfer gap
Special features of the crystal field splitting of levels in the
transition metal compounds with the small or negative charge-transfer gap
are considered. We show that in this case the Coulomb term and
the covalent contribution to the splitting have different signs.
In order to check the theoretical predictions we carried out the ab-initio band
structure calculations for CsAuCl, in which the charge-transfer gap
is negative, so that the electrons predominantly occupy low-lying bonding
states. For these states the -levels lie below ones, which
demonstrates that at least in this case the influence of the covalency on
the total value of the crystal field splitting is stronger than the Coulomb
interaction (which would lead to the opposite level order). We also show that
the states in conduction band are made predominantly of states of ligands
(Cl), with small admixture of states of Au
Energy and Emission Characteristics of Superlattice Quantum-Cascade Structures
Energy levels, wave functions, and matrix elements of optical dipole transitions have been numerically
calculated for superlattice quantum-cascade structures. An expression for the gain has been obtained with
regard to the complete set of energy levels in different models of spectral-line broadening. A universal relation
between the gain and emission spectra for unipolar laser structures has been proposed. The effect of spectral
broadening on the shape of emission spectra is estimated. The electroluminescence spectra are compared with
the calculated spontaneous recombination spectra and good agreement between the results is shown
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