Magnetic excitations in the low-temperature ferroelectric phase of multiferroic YMn2O5 using inelastic neutron scattering

We studied magnetic excitations in a low-temperature ferroelectric phase of the multiferroic YMn(2)O(5) using inelastic neutron scattering (INS). We identify low-energy magnon modes and establish a correspondence between the magnon peaks observed by INS and electromagnon peaks observed in optical absorption [A. B. Sushkov et al., Phys. Rev. Lett. 98, 027202 (2007).]. Furthermore, we explain the microscopic mechanism, which results in the lowest-energy electromagnon peak, by comparing the inelastic neutron spectral weight with the polarization in the commensurate ferroelectric phase.     

From high resolution spectroscopy to the modeling of potential energy surfaces

Methods and recipes used to establish potential energy surfaces in condensed molecular phases are discussed. The reliability of calculations is tested by confrontation with spectroscopic measurements in crystals. Optical spectroscopy, in particular, hole burning as a line-narrowing technique, as well as high resolution inelastic neutron scattering (INS), are used to resolve tunneling level structures corresponding to large-amplitude atomic and molecular motions. Rotational tunneling of methyl groups is discussed, and new measurements by INS are presented for crystals that are proposed as suitable candidates for optical studies. Translational tunneling in benzoic acid crystals and the role of promoting modes are reviewed, and new measurements of vibrational spectra by inelastic x-ray scattering are compared with INS and Raman spectra.     

Inelastic neutron scattering spectroscopy of C60@calix[8]arene

The vibrational dynamics of the p-rert-butylcalix[8]arene and the 1:1 inclusion complex C₆₀@p-tert-butylcalix[8]arene are investigated by a combination of inelastic neutron scattering (INS) and MM3 molecular mechanics calculations. The results show that the isolated, single molecule approximation breaks down and is not sufficient to explain the features observed experimentally. The origin of the line broadening in the low energy region is discussed in terms of intermolecular interactions: this effect is sharper in the case of the complex with the C₆₀ molecule, due to the high number of co-conformers allowed by the mismatch between the circumferences of the host and the guest. The successful interpretation of the INS spectra validates the use of the model adopted.     

Inelastic neutron scattering and lattice dynamics studies in complex solids

At Trombay, lattice dynamics studies employing coherent inelastic neutron scattering (INS) experiments have been carried out at the two research reactors, CIRUS and Dhruva. While the early work at CIRUS involved many elemental solids and ionic molecular solids, recent experiments at Dhruva have focussed on certain superconductors (cuprates and intermetallics), geophysically important minerals (Al₂SiO₅, ZrSiO₄, MnCO₃) and layered halides (BaFCl, ZnCl₂). In most of the studies, theoretical modelling of lattice dynamics has played a significant role in the interpretation and analysis of the results from experiments. This talk summarises the developments and current activities in the field of inelastic neutron scattering and lattice dynamics at Trombay.     

Structure and lattice dynamics of titanium hydrides due to thermobaric treatment

Abstract

An in situ X-ray diffraction study of the high-pressure ζ-phase evidenced a fct Ti sublattice. In the fco X-phase quenched under pressure, H atoms are displaced to octahedral sites, and the energy of H optic peak (at ～ 75 meV) is half that in other Ti-H phases where H occupy tetrahedral sites. Phase transformations on heating of x-TiH(D)～0.75 were studied by neutron diffraction, small angle and inelastic neutron scattering (INS). Bound multiphonons were observed in the INS spectra of ordered γ-TiH(D).     

Testing the sign-changing superconducting gap in iron-based superconductors with quasiparticle interference and neutron scattering

We present a phenomenological calculation of the quasiparticle interference (QPI) pattern and inelastic neutron scattering (INS) spectra in iron-pnictide and layered iron-selenide compounds by using material specific band structure and superconducting (SC) gap properties. As both the QPI and the INS spectra arise due to scattering of the Bogolyubov quasiparticles, they exhibit a one-to-one correspondence of the scattering vectors and the energy scales. We show that these two spectroscopies complement each other in such a way that a comparative study allows one to extract quantitative and unambiguous information about the underlying pairing structure and the phase of the SC gap. Due to the nodeless and isotropic nature of the SC gaps, both the QPI and INS maps are concentrated at only two energies in pnictide (two SC gaps) and one energy in iron-selenide, while the associated scattering vectors q for scattering of sign-changing and same sign of the SC gaps change between these spectroscopies. The results presented, particularly for the newly discovered iron-selenide compounds, can be used to test the nodeless d-wave pairing in this class of high temperature superconductor.     

Raman spectra and simulation of cis‐ and trans‐cyclooctene for conformational analysis compared to inelastic neutron scattering

Simulated and measured Raman spectra are used to determine the molecular conformation of trans ‐cyclooctene. This is the first reported Raman spectrum of this highly strained species. A crown structure results in a computed Raman spectrum, which is in good agreement with the experiment; a chair structure does not. Comparison is made with the case of cis ‐cyclooctene. The computed structure and limitations of the method of conformational analysis are discussed. In particular, the relative merits of Raman spectroscopy in comparison with infrared and inelastic neutron scattering (INS) are evaluated using computed spectra for all three methods and comparison of the observed INS for cis ‐cyclooctene with that computed for two conformations. It is concluded that the combination of computed and observed Raman spectra provides a useful method for conformational analysis for cases of this type. Copyright © 2010 John Wiley & Sons, Ltd.     

Structure of water in mesoporous organosilica by calorimetry and inelastic neutron scattering

In this paper, we describe the preparation of mesoporous organosilica samples with hydrophilic or hydrophobic organic functionality inside the silica channel. We synthesized mesoporous organosilica of identical pore sizes based on two different organic surface functionality namely hydrophobic (based on octyltriethoxysilane OTES) and hydrophilic (3-aminopropyltriethoxysilane ATES) and MCM-41 was used as a reference system. The structure of water/ice in those porous silica samples have been investigated over a range temperatures by differential scanning calorimetry (DSC) and inelastic neutron scattering (INS). INS study revealed that water confined in hydrophobic mesoporous organosilica shows vibrational behavior strongly different than bulk water. It consists of two states: water with strong and weak hydrogen bonds (with ratio 1:2.65, respectively), compared to ice-Ih. The corresponding O-O distances in these water states are 2.67 and 2.87 ?, which strongly differ compared to ice-Ih (2.76 ?). INS spectra for water in hydrophilic mesoporous organosilica ATES show behavior similar to bulk water, but with greater degree of disorder.     

Structure factors and phonon dispersion in liquid Li<Subscript>0.61</Subscript>Na<Subscript>0.39</Subscript> alloy

The phonon spectra for liquid Li and Na have been computed through the phenomenological model of Bhatia and Singh for disordered systems like liquids and glasses and the obtained results have been compared with the available data obtained by inelastic neutron scattering (INS) and inelastic X-ray scattering (IXS) experiments. The effective pair potentials and their space derivatives are important ingredients in the computation of the dispersion curves. The pair potentials are obtained using the pseudo-potential theory. The empty core model proposed by Ashcroft is widely used for pseudo-potential calculations for alkali metals. But, it is thought to be unsuitable for Li because of its simple 1s electronic structure. However, it can be used with an additional term known as Born-Mayer (BM) core term. The influence of the BM core term on the phonon dispersion is discussed. The same pseudo-potential formalism has been employed to obtain the dispersion relation in liquid Li_0.61Na_0.39 alloy. Apart from the phonon spectra, the Ashcroft-Langreth structure factors in the alloy are derived in the Percus-Yevick approximation.     

Localized excitation in the hybridization gap in YbAl3

The intermediate valence compound YbAl3 exhibits a broad magnetic excitation in the inelastic neutron scattering spectrum with characteristic energy E1 approximately 50 meV, equal to the Kondo energy (T(K) approximately 600-700 K). In the low temperature (T < T(coh) approximately 40 K) Fermi liquid state, however, a new peak in the scattering occurs at E2 approximately 33 meV, which lies in the hybridization gap that exists in this compound. We report inelastic neutron scattering results for a single-crystal sample. The scattering at energies near E1 qualitatively has the momentum (Q) dependence expected for interband scattering across the indirect gap. The scattering near E2 has a very different Q dependence: it is a weak function of Q over a large fraction of the Brillouin zone and is smallest near (1/2,1/2, 1/2). A possibility is that the peak at E2 arises from a spatially localized excitation in the hybridization gap.     

q-Dependence of the giant bond-stretching phonon anomaly in the stripe compound La1.48Nd0.4Sr0.12CuO4 measured by IXS

Inelastic X-ray scattering (IXS) was used to study the Cu-O bond-stretching vibrations in the static stripe phase compound La_1.48Nd_0.4Sr_0.12CuO₄. It was found that the intrinsic width in Q-space of the previously reported huge anomalous phonon softening and broadening is approximately 0.08 r.l.u. HWHM. A detailed comparison was also made to inelastic neutron scattering (INS) studies, which indicate a two-peak lineshape (with superimposed broad and narrow peaks) in the vicinity of the anomaly. The high resolution IXS data show that the narrow peak is mostly an artifact of the poor transverse Q-resolution of INS. Otherwise, the agreement between the INS and IXS was excellent.     

Thermal and subthermal neutron scattering

Several problems in thermal and subthermal neutron scattering are considered, such as long-wave phonon multiple scattering, interference, reflexion (sec. 1) and inelastic small angle scattering (sec. 2). A method for solving elastic scattering problems is given and applied to the problem of diffraction from a plane slit (sec. 3). These investigations were partly motivated by experimental results, a discussion of which will be found in the appendix. Finally, as of special interest for experiments with extreme subthermal energies, the contribution of phonons to refraction (sec. 4) and inelastic nuclear spinflip scattering, such as by a ferromagnet, are discussed (sec. 5).     

Elastic and inelastic scattering of nucleons from 16O

Measurements of differential elastic and inelastic cross sections for neutron scattering from ¹⁶O at incident energies 18 to 26 MeV are presented. In addition to cross sections for neutron scattering differential cross sections for proton scattering up to 66 MeV are described in terms of phenomenological optical model potentials. At 24.5 MeV incident energy inelastic scattering up to 11.5 MeV excitation was measured. The elastic and inelastic compound nucleus contributions were examined. Direct inelastic scattering from the normal parity states was calculated using the DWBA and coupled-channel formalisms. The inelastic scattering cross section from non-normal parity state 2⁻ was calculated using the coupled-channel formalism via multi-step processes. Cross sections due to inelastic scattering from some of the states, which are thought to be members of an excited state rotational band were calculated using both vibrational and rotational approaches and were compared.     

Quadrupole moments and nucleon excitation strengths in even-A Sm isotopes

We present a coherent coupled-channel analysis of 7 MeV neutron and 16 MeV proton elastic and inelastic scattering from ^{148, 152, 154}Sm. The optical potential and nuclear deformation parameters are determined so as to fit not only these elastic and inelastic scattering data but also the low-energy neutron scattering properties and the total cross sections over a wide energy range. This analysis provides evidence of the same excitation strengths for both projectiles in the case of ^{152, 154}Sm, and of a smaller excitation strength for the proton than for the neutron in case of ¹⁴⁸Sm. Moreover the quadrupole moments of these deformed optical potentials are in good agreement with those extracted from Coulomb excitation measurements and from nuclear matter distribution calculations.     

20MeV以下快中子与56Fe非弹性散射截面的分歧研究

56Fe的非弹性散射截面在核装置中子输运计算中扮演着重要的角色,但无论从实验数据还是从评价数据,非弹性散射截面都存在很大分歧,它的数据直接影响到核装置的设计、建造与运行维护。本工作从实验数据本身出发,深入分析了不同实验室测得的847 keV的γ产生截面的分歧,经转化后补充非弹性散射截面的实验空白能区,并同时利用满足全截面、去弹截面等截面自洽关系的评价方法推荐了高精度的快中子与56Fe的非弹反应截面结果。积分检验表明,新的非弹截面的改进使得评价数据与积分实验结果一致,较CENDL-3.1的评价数据结果有显著改善。Knowledge about the inelastic scattering cross section of 56Fe is very important in neutron transportation calculation. However there are great discrepancies not only between experimental data but also between evaluated data. More detail analysis was performed for inelastic scattering cross section in the fast range up to 20 MeV where there are significant differences among the main evaluated libraries, mainly caused by the different inelastic scattering cross section measurements. The large discrepancies on 56Fe(n, n₁'γ) cross section which could fill the neutron energy blank of the 56Fe(n,inl) were clarified and were converted to the inelastic scattering cross section of 56Fe. And the high-quality results were evaluated by using the unitarity constrain among total cross section, noelastic reaction and other reactions. The integral experiment result indicates that the new evaluated result of inelastic cross section brings greater improvement than that of CENDL-3.1.     

NMR and inelastic incoherent neutron scattering (IINS) studies of monohydroxy-17 and -21-substituted derivatives of progesterone

Internal dynamics of 17- and 21-substituted progesterone derivatives was studied by the methods NMR, inelastic incoherent neutron scattering (IINS) and quantum chemical calculations. Comparison of the computer simulation of the phonon density of states (PDS) spectrum performed by the density functional theory (DFT) method with the spectrum obtained after a transformation of the experimental results permits an interpretation of subsequent modes. Only for 17OH prg the second moment of NMR line decreases to 10 G2 near room temperature, most probably because of the oscillations about direction of inter-molecular hydrogen bond. Significant mobility of protons in this compound is also confirmed by a low intensity of the elastic peak in INS and broadening of this spectrum.     

氮化铀热中子截面的第一性原理计算

氮化铀（UN）因其较好的热物性和耐事故容错性成为先进动力堆的候选燃料,但目前热能区缺少可靠的UN热中子截面数据,这对于热中子反应堆物理计算是很不利的.本文基于量子力学的第一性原理,利用VASP/PHONON软件模拟计算了UN的声子态密度,以此为积分得到UN的定容比热容,并基于新制作的声子态密度,采用核截面处理程序NJOY/LEAPR,利用热中子散射理论,得到UN的S（α,β）数据,进而研究UN的热中子散射截面,并与传统压水堆的二氧化铀（UO₂）进行对比.结果表明：优化的晶格参数与数据库符合较好,UN声子态密度的声子项和光子项较UO₂的分隔更加明显,定容比热容计算结果与实验值一致,基于该声子态密度计算得到的UN中²³⁸U的非弹性散射和弹性散射截面比相同温度下UO₂中²³⁸U小,UN中N仅考虑了非相干散射部分,随着温度升高,UN弹性散射截面变小,非弹性散射变大,并在高能段趋于自由核散射截面.本文的研究结果填补了UN热中子截面数据的缺失,为下一步系统研究UN燃料在轻水堆中的中子学性能奠定了基础.     

Proton dynamics in hydrogen-bonded systems

The proton mean kinetic energy Ke(H) in various systems was calculated between 5 and 320 K using a semi-empirical (SE) approach. The SE calculation relies on the harmonic approximation and decoupling between the various modes, where the input data of the internal and external frequencies were taken from inelastic neutron scattering (INS) and IR/Raman experiments. The studied systems included ordinary H₂O phases, water of crystallisation in sulphate salts, adsorbed water and water confined in various samples of pore dimensions less than 20 Å. These included some zeolites, periodic mesoporous organosilicas (PMOs), beryl, Bikitaite and single- and double-wall carbon nanotubes. All SE calculated Ke(H) values were close to that of pure ice/liquid water, for which a good agreement was found with the deep inelastic neutron scattering (DINS) measurements. However, for water in Beryl at 5 K and ice in carbon nanotubes, at 170 K, large deviations from DINS results were found. Some insight into this problem may be gained by comparing those deviations with recently studied anharmonic systems involving proton double well potentials: Rb₃H(SO₄)₂ and KH₂PO₄, where an excellent agreement was obtained between SE calculations and DINS measurements.     

Crystal field potential of PrOs4Sb12: consequences for superconductivity

The results of inelastic neutron scattering provide a solution for the crystal field level scheme in PrOs4Sb12, in which the ground state in the cubic crystal field potential of T(h) symmetry is a Gamma(1) singlet. The conduction electron mass enhancement is consistent with inelastic exchange scattering, and we propose that inelastic quadrupolar, or aspherical Coulomb, scattering is responsible for enhancing the superconducting transition temperature. PrOs4Sb12 appears to be the first compound in which aspherical Coulomb scattering is strong enough to overcome magnetic pair breaking and increase T(c).