**7** Publications

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Inorg Chem 2018 May 1;57(9):4934-4943. Epub 2018 Feb 1.

Department of Chemistry and Biochemistry , University of Bern , Freiestrasse 3 , CH-3012 Bern , Switzerland.

Two Cu coordination polymers [CuCl(pyz)](BF) 1 and [CuBr(pyz)](BF) 2 (pyz = pyrazine) were synthesized in the family of quasi two-dimensional (2D) [Cu(pyz)] magnetic networks. The layer connectivity by monatomic halide ligands results in significantly shorter interlayer distances. Structures were determined by single-crystal X-ray diffraction. Temperature-dependent X-ray diffraction of 1 revealed rigid [Cu(pyz)] layers that do not expand between 5 K and room temperature, whereas the expansion along the c-axis amounts to 2%. The magnetic susceptibility of 1 and 2 shows a broad maximum at ∼8 K, indicating antiferromagnetic interactions within the [Cu(pyz)] layers. 2D Heisenberg model fits result in J = 9.4(1) K for 1 and 8.9(1) K for 2. The interlayer coupling is much weaker with | J| = 0.31(6) K for 1 and 0.52(9) K for 2. The electron density, experimentally determined and calculated by density functional theory, confirms the location of the singly occupied orbital (the magnetic orbital) in the tetragonal plane. The analysis of the spin density reveals a mainly σ-type exchange through pyrazine. Kinks in the magnetic susceptibility indicate the onset of long-range three-dimensional magnetic order below 4 K. The magnetic structures were determined by neutron diffraction. Magnetic Bragg peaks occur below T = 3.9(1) K for 1 and 3.8(1) K for 2. The magnetic unit cell is doubled along the c-axis ( k = 0, 0, 0.5). The ordered magnetic moments are located in the tetragonal plane and amount to 0.76(8) μ/Cu for 1 and 0.6(1) μ/Cu for 2 at 1.5 K. The moments are coupled antiferromagnetically both in the ab plane and along the c-axis. The Cu g-tensor was determined from electron spin resonance spectra as g = 2.060(1), g = 2.275(1) for 1 and g = 2.057(1), g = 2.272(1) for 2 at room temperature.

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http://dx.doi.org/10.1021/acs.inorgchem.7b03150 | DOI Listing |

May 2018

Phys Rev Lett 2017 Jan 20;118(3):035502. Epub 2017 Jan 20.

European Synchrotron Radiation Facility, 71, Avenue des Martyrs, F-38000 Grenoble, France.

We present a method for the precise determination of the full elasticity tensor from a single crystal diffraction experiment using monochromatic x rays. For the two benchmark systems calcite and magnesium oxide, we show that the measurement of thermal diffuse scattering in the proximity of Bragg reflections provides accurate values of the complete set of elastic constants. This approach allows for a reliable and model-free determination of the elastic properties and can be performed together with crystal structure investigation in the same experiment.

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http://dx.doi.org/10.1103/PhysRevLett.118.035502 | DOI Listing |

January 2017

Nat Commun 2016 11 24;7:13547. Epub 2016 Nov 24.

Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institute, 5232 Villigen, Switzerland.

Inelastic X-ray scattering with meV energy resolution (IXS) is an ideal tool to measure collective excitations in solids and liquids. In non-resonant scattering condition, the cross-section is strongly dominated by lattice vibrations (phonons). However, it is possible to probe additional degrees of freedom such as magnetic fluctuations that are strongly coupled to the phonons. The IXS spectrum of the coupled system contains not only the phonon dispersion but also the so far undetected magnetic correlation function. Here we report the observation of strong magnon-phonon coupling in LiCrO that enables the measurement of magnetic correlations throughout the Brillouin zone via IXS. We find electromagnon excitations and electric dipole active two-magnon excitations in the magnetically ordered phase and heavily damped electromagnons in the paramagnetic phase of LiCrO. We predict that several (frustrated) magnets with dominant direct exchange and non-collinear magnetism show surprisingly large IXS cross-section for magnons and multi-magnon processes.

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http://dx.doi.org/10.1038/ncomms13547 | DOI Listing |

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5123047 | PMC |

November 2016

J Phys Condens Matter 2015 Aug 14;27(30):305401. Epub 2015 Jul 14.

Department of Quantum Matter Physics, University of Geneva, 24, Quai Ernest Ansermet, CH-1211 Genève, Switzerland. Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland.

The lattice dynamics of the silica polymorph [Formula: see text]-cristobalite has been investigated by a combination of diffuse and inelastic x-ray scattering and ab initio lattice dynamics calculations. Phonon dispersion relations and vibrational density of states are reported and the phonon eigenvectors analyzed by a detailed comparison of scattering intensities. The experimentally validated calculation is used to identify the vibration contributing most to the first peak in the density of vibrational states. The comparison of its displacement pattern to the silica polymorphs [Formula: see text]-quartz and coesite and to vitreous silica reveals a distinct similarity and allows for decisive conclusions on the vibrations causing the so-called Boson peak in silica glass.

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http://dx.doi.org/10.1088/0953-8984/27/30/305401 | DOI Listing |

August 2015

J Phys Condens Matter 2014 Jul;26(26):265401

Single crystals of ice Ih, extracted from the subglacial Lake Vostok accretion ice layer (3621 m depth) were investigated by means of diffuse x-ray scattering and inelastic x-ray scattering. The diffuse scattering was identified as mainly inelastic and rationalized in the frame of ab initio calculations for the ordered ice XI approximant. Together with Monte-Carlo modelling, our data allowed reconsidering previously available neutron diffuse scattering data of heavy ice as the sum of thermal diffuse scattering and static disorder contribution.

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http://dx.doi.org/10.1088/0953-8984/26/26/265401 | DOI Listing |

July 2014

J Phys Condens Matter 2014 Mar 3;26(11):115401. Epub 2014 Mar 3.

European Synchrotron Radiation Facility, BP 220 F-38043 Grenoble Cedex 9, France.

The lattice dynamics of the metallic tin β and γ polymorphs has been studied by a combination of diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. The non-symmorphic space group of the β-tin structure results in unusual asymmetry of thermal diffuse scattering. Strong resemblance of the diffuse scattering intensity distribution in β and γ-tin were observed, reflecting the structural relationship between the two phases and revealing the qualitative similarity of the underlying electronic potential. The strong influence of the electron subsystem on inter-ionic interactions creates anomalies in the phonon dispersion relations. All observed features are described in great detail by the density functional perturbation theory for both β- and γ-tin at arbitrary momentum transfers. The combined approach delivers thus a complete picture of the lattice dynamics in harmonic description.

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http://dx.doi.org/10.1088/0953-8984/26/11/115401 | DOI Listing |

March 2014

J Phys Condens Matter 2013 Jul 17;25(27):275401. Epub 2013 Jun 17.

European Synchrotron Radiation Facility, BP 220 F-38043 Grenoble Cedex, France.

The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and ab initio lattice dynamics calculations. The combined technique gives access to the full lattice dynamics in the harmonic description and thus eventually provides detailed information on the elastic properties, the stability and metastability of crystalline systems. The experimentally validated calculation was used for the investigation of the eigenvectors, mode character and their contribution to the density of vibrational states. High-symmetry sections of the reciprocal space distribution of diffuse scattering and inelastic x-ray scattering spectra as well as the density of vibrational states and the dispersion relation are reported and compared to the calculation. A critical point at the zone boundary is found to contribute strongly to the main peak of the low-energy part in the density of vibrational states. Comparison with the most abundant SiO2 polymorph--α-quartz--reveals similarities and distinct differences in the low-energy vibrational properties.

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http://dx.doi.org/10.1088/0953-8984/25/27/275401 | DOI Listing |

July 2013

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