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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Overgaard, Jacob
Aarhus University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (18/18 displayed)
- 2023Electron Density Analysis of Metal-Metal Bonding in a Ni 4 Cluster Featuring Ferromagnetic Exchangecitations
- 2023Electron density analysis of metal-metal bonding in a Ni4 cluster featuring ferromagnetic exchangecitations
- 2020Chemical bonding in colossal thermopower FeSb2citations
- 2020High-Pressure Crystallographic and Magnetic Studies of Pseudo-D5h Symmetric Dy(III) and Ho(III) Single-Molecule Magnetscitations
- 2020Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complexcitations
- 2019Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexescitations
- 2018Determination of d-Orbital Populations in a Cobalt(II) Single-Molecule Magnet Using Single-Crystal X-ray Diffractioncitations
- 2017Crystal structure across the β to α phase transition in thermoelectric Cu2−xSecitations
- 2016Anisotropic compressibility of the coordination polymer emim[Mn(btc)]citations
- 2016Electron Density Analysis of the "O-O" Charge-Shift Bonding in Rubrene Endoperoxidecitations
- 2014$mathrm{(NH_{4})_{4}Sn_{2}S_{6}·3H_{2}O}$: Crystal Structure, Thermal Decomposition, and Precursor for Textured Thin Filmcitations
- 2014Alkali Metal Ion Templated Transition Metal Formate Framework Materialscitations
- 2014Alkali Metal Ion Templated Transition Metal Formate Framework Materials:Synthesis, Crystal Structures, Ion Migration, and Magnetismcitations
- 2014Metal distribution and disorder in the crystal structure of [NH2Et2][Cr7MF8(tBuCO2)16] wheel molecules for M = Mn, Fe, Co, Ni, Cu, Zn and Cdcitations
- 2013Pressure versus temperature effects on intramolecular electron transfer in mixed-valence complexescitations
- 2012Charge density study of two FeS2 polymorphs
- 2012Charge density study of two FeS2 polymorphs:Experimental charge density study of two FeS2 structures
- 2009Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffractioncitations
Places of action
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article
Crystal structure across the β to α phase transition in thermoelectric Cu2−xSe
Abstract
<p>The crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu 2-x Se is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of β-Cu 2-x Se is reported based on analysis of multi-temperature single-crystal X-ray diffraction data. It consists of Se-Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to the transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group-subgroup symmetry relations are derived that relate the low-temperature β-phase to the high-temperature α-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.</p>