472 research outputs found
Cohesive energies of cubic III-V semiconductors
Cohesive energies for twelve cubic III-V semiconductors with zincblende
structure have been determined using an ab-initio scheme. Correlation
contributions, in particular, have been evaluated using the coupled-cluster
approach with single and double excitations (CCSD). This was done by means of
increments obtained for localized bond orbitals and for pairs and triples of
such bonds. Combining these results with corresponding Hartree-Fock data, we
recover about 92 \% of the experimental cohesive energies.Comment: 16 pages, 1 figure, late
Influence of Nd on the magnetic properties of Nd1-xCaxMnO3
The role played by the Nd ions in the magnetic properties of Nd0.5Ca0.5MnO3
and Nd0.7Ca0.3MnO3 is studied using static magnetization, neutron diffraction
and high frequency (9.4-475GHz) Electron Spin Resonance. We show that the Nd
ions are weakly coupled to the Mn ions via ferromagnetic exchange and are
responsible for the peculiar ferromagnetic resonance observed in the FM phase
of both compounds (ground state below 120K for x=0.3, high field state for
x=0.5). We then use ESR to look for magnetic phase separation in the low field,
CO phase of Nd0.5Ca0.5MnO3. We show that there is no trace of the FM phase
imbedded in the CO phase, contrary to what is observed in La0.5Ca0.5MnO3 or
Pr0.5Sr0.5MnO3.Comment: to be published in phys.Rev.B as a Rapid Com
Pressure dependent electronic properties of MgO polymorphs: A first-principles study of Compton profiles and autocorrelation functions
The first-principles periodic linear combination of atomic orbitals method
within the framework of density functional theory implemented in the CRYSTAL06
code has been applied to explore effect of pressure on the Compton profiles and
autocorrelation functions of MgO. Calculations are performed for the B1, B2,
B3, B4, B8_1 and h-MgO polymorphs of MgO to compute lattice constants and bulk
moduli. The isothermal enthalpy calculations predict that B4 to B8_1, h-MgO to
B8_1, B3 to B2, B4 to B2 and h-MgO to B2 transitions take place at 2, 9, 37, 42
and 64 GPa respectively. The high pressure transitions B8_1 to B2 and B1 to B2
are found to occur at 340 and 410 GPa respectively. The pressure dependent
changes are observed largely in the valence electrons Compton profiles whereas
core profiles are almost independent of the pressure in all MgO polymorphs.
Increase in pressure results in broadening of the valence Compton profiles. The
principal maxima in the second derivative of Compton profiles shifts towards
high momentum side in all structures. Reorganization of momentum density in the
B1 to B2 structural phase transition is seen in the first and second
derivatives before and after the transition pressure. Features of the
autocorrelation functions shift towards lower r side with increment in
pressure.Comment: 19 pages, 8 figures, accepted for publication in Journal of Materials
Scienc
Interplay of superexchange and orbital degeneracy in Cr-doped LaMnO3
We report on structural, magnetic and Electron Spin Resonance (ESR)
investigations in the manganite system LaMn_{1-x}Cr_{x}O_{3} (x<=0.5). Upon
Cr-doping we observe a reduction of the Jahn-Teller distortion yielding less
distorted orthorhombic structures. A transition from the Jahn-Teller distorted
O' to the pseudocubic O phase occurs between 0.3<x<0.4. A clear connection
between this transition and the doping dependence of the magnetic and ESR
properties has been observed. The effective moments determined by ESR seem
reduced with respect to the spin-only value of both Mn^{3+} and Cr^{3+} ions
Electron correlations for ground state properties of group IV semiconductors
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure
have been determined using an ab-initio approach based on information from
cluster calculations. Correlation contributions, in particular, have been
evaluated in the coupled electron pair approximation (CEPA), by means of
increments obtained for localized bond orbitals and for pairs and triples of
such bonds. Combining these results with corresponding Hartree-Fock (HF) data,
we recover about 95 % of the experimental cohesive energies. Lattice constants
are overestimated at the HF level by about 1.5 %; correlation effects reduce
these deviations to values which are within the error bounds of this method. A
similar behavior is found for the bulk modulus: the HF values which are
significantly too high are reduced by correlation effects to about 97 % of the
experimental values.Comment: 22 pages, latex, 2 figure
Overview of the TCV tokamak experimental programme
The tokamak a configuration variable (TCV) continues to leverage its unique shaping capabilities, flexible heating systems and modern control system to address critical issues in preparation for ITER and a fusion power plant. For the 2019-20 campaign its configurational flexibility has been enhanced with the installation of removable divertor gas baffles, its diagnostic capabilities with an extensive set of upgrades and its heating systems with new dual frequency gyrotrons. The gas baffles reduce coupling between the divertor and the main chamber and allow for detailed investigations on the role of fuelling in general and, together with upgraded boundary diagnostics, test divertor and edge models in particular. The increased heating capabilities broaden the operational regime to include T (e)/T (i) similar to 1 and have stimulated refocussing studies from L-mode to H-mode across a range of research topics. ITER baseline parameters were reached in type-I ELMy H-modes and alternative regimes with \u27small\u27 (or no) ELMs explored. Most prominently, negative triangularity was investigated in detail and confirmed as an attractive scenario with H-mode level core confinement but an L-mode edge. Emphasis was also placed on control, where an increased number of observers, actuators and control solutions became available and are now integrated into a generic control framework as will be needed in future devices. The quantity and quality of results of the 2019-20 TCV campaign are a testament to its successful integration within the European research effort alongside a vibrant domestic programme and international collaborations
Langmuir probe electronics upgrade on the tokamak a configuration variable
A detailed description of the Langmuir probe electronics upgrade for TCV (Tokamak a Configuration Variable) is presented. The number of amplifiers and corresponding electronics has been increased from 48 to 120 in order to simultaneously connect all of the 114 Langmuir probes currently mounted in the TCV divertor and main-wall tiles. Another set of 108 amplifiers is ready to be installed in order to connect 80 new probes, built in the frame of the TCV divertor upgrade. Technical details of the amplifier circuitry are discussed as well as improvements over the first generation of amplifiers developed at SPC (formerly CRPP) in 1993/1994 and over the second generation developed in 2012/2013. While the new amplifiers have been operated successfully for over a year, it was found that their silicon power transistors can be damaged during some off-normal plasma events. Possible solutions are discussed. (C) 2019 Author(s)
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