TY - JOUR A1 - Nunez Valdez, Maribel A1 - Efthimiopoulos, Ilias A1 - Taran, Michail A1 - Mueller, Jan A1 - Bykova, Elena A1 - McCammon, Catherine A1 - Koch-Müller, Monika A1 - Wilke, Max T1 - Evidence for a pressure-induced spin transition in olivine-type LiFePO4 triphylite JF - Physical review : B, Condensed matter and materials physics N2 - We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type LiFePO4 under pressure. Our investigations indicate that the starting Pbnm phase of LiFePO4 persists up to 70 GPa. Further compression leads to an isostructural transition in the pressure range of 70-75 GPa, inconsistent with a former theoretical study. Considering our first-principles prediction for a high-spin to low-spin transition of Fe2+ close to 72 GPa, we attribute the experimentally observed isostructural transition to a change in the spin state of Fe2+ in LiFePO4. Compared to relevant Fe-bearing minerals, LiFePO4 exhibits the largest onset pressure for a pressure-induced spin state transition. Y1 - 2018 U6 - https://doi.org/10.1103/PhysRevB.97.184405 SN - 2469-9950 SN - 2469-9969 VL - 97 IS - 18 PB - American Physical Society CY - College Park ER - TY - JOUR A1 - Taran, Michail N. A1 - Nunez Valdez, Maribel A1 - Efthimiopoulos, Ilias A1 - Müller, J. A1 - Reichmann, Hans-Josef A1 - Wilke, Max A1 - Koch-Müller, Monika T1 - Spectroscopic and ab initio studies of the pressure-induced Fe2+ high-spin-to-low-spin electronic transition in natural triphylite-lithiophilite JF - Physics and Chemistry of Minerals N2 - Using optical absorption and Raman spectroscopic measurements, in conjunction with the first-principles calculations, a pressure-induced high-spin (HS)-to-low-spin (LS) state electronic transition of Fe2+ (M2-octahedral site) was resolved around 76-80GPa in a natural triphylite-lithiophilite sample with chemical composition (LiFe0.7082+Mn0.292PO4)-Li-M1-Fe-M2 (theoretical composition (LiFe0.52+Mn0.5PO4)-Li-M1-Fe-M2). The optical absorption spectra at ambient conditions consist of a broad doublet band with two constituents (1) (similar to 9330cm(-1)) and (2) (similar to 7110cm(-1)), resulting from the electronic spin-allowed transition (T2gEg)-T-5-E-5 of octahedral (HSFe2+)-Fe-M2. Both (1) and (2) bands shift non-linearly with pressure to higher energies up to similar to 55GPa. In the optical absorption spectrum measured at similar to 81GPa, the aforementioned HS-related bands disappear, whereas a new broadband with an intensity maximum close to 16,360cm(-1) appears, superimposed on the tail of the high-energy ligand-to-metal O2-Fe2+ charge-transfer absorption edge. We assign this new band to the electronic spin-allowed dd-transition (1)A(1g)(1)T(1g) of LS Fe2+ in octahedral coordination. The high-pressure Raman spectra evidence the Fe2+ HS-to-LS transition mainly from the abrupt shift of the P-O symmetric stretching modes to lower frequencies at similar to 76GPa, the highest pressure achieved in the Raman spectroscopic experiments. Calculations indicated that the presence of Mn-M2(2+) simply shifts the isostructural HS-to-LS transition to higher pressures compared to the triphylite Fe-M2(2+) end-member, in qualitative agreement with our experimental observations. KW - Phosphates KW - Triphylite KW - Raman KW - Infrared KW - Optical absorption spectroscopy KW - High pressure KW - Spin transition KW - DFT Y1 - 2019 U6 - https://doi.org/10.1007/s00269-018-1001-y SN - 0342-1791 SN - 1432-2021 VL - 46 IS - 3 SP - 245 EP - 258 PB - Springer CY - New York ER - TY - JOUR A1 - Zimmermann, Matthias A1 - Wilke, Monika A1 - Horn-Conrad, Antje A1 - Kampe, Heike A1 - Scholz, Jana ED - Engel, Silke ED - Zimmermann, Matthias T1 - Portal Wissen = Energy BT - The Research Magazine of the University of Potsdam N2 - Energy – there is something to it. There is, of course, the matter-of-fact definition in every student encyclopedia: “the capacity to do mechanical work, transfer heat, or emit light.” In this way, energy accompanies us, often undetected, all day long: getting out of bed, turning on the heat, switching on the lights, taking a hot shower, getting dressed, making coffee, having breakfast – before we have even left the house, we have already released, transformed, applied, and refueled a lot of energy. And we haven’t even worked, at least not in the traditional sense. But energy is not just a physical quantity that, due to its omnipresence, plays a key role in every natural science discipline, such as biology and chemistry, but also in almost every technical field. It is also indispensable when it comes to how we understand and describe our world and our activities – and it has been for a long time. How about an example? The Greek philosopher Aristotle was the first to speak of enérgeia, for him a rather nonphysical thing, a living “reality and effectiveness ” – that which makes the possible real. About 2,100 years later, the uncrowned king of German literature Johann Wolfgang von Goethe declared it to be a humanistic essence. “What can we call our own if not energy, strength, and will!” And for his contemporary Wilhelm von Humboldt, energy “was the human’s first and only virtue”. Although physics began to dominate the concept of energy when it became the leading science in the 19th century, energy remained significant in many areas. Reason enough for us to take a look at energy-related matters at the University of Potsdam. We found them in a wide range of disciplines: While Iranian physicist Safa Shoaee is researching how organic materials can be used to manufacture the solar cells of the future, Swedish environmental researcher Johan Lilliestam is focusing on the different dimensions of the energy transition to learn what makes it successful. Slavicist Susanne Strätling, on the other hand, crosses the boundaries of her discipline as she examines a complex conceptual history and tries to find out why energy electrifies us today more than ever. And physicist Markus Gühr is able to use ultrashort flashes of light to investigate how molecules change under its influence and convert energy in the process. Of course, we have enough energy to highlight the diversity of research at the University of Potsdam besides the feature topic of this issue. A cognitive researcher, for example, explains why our brain processes both music and language according to its own respective rhythm, while an environmental researcher presents a method that uses particles from outer space to measure soil moisture. Educational researchers have also launched a study on hate speech in schools and we introduce a palaeoclimatologist who is one of twelve researchers in the new postdoc program at the University of Potsdam. We have spared no energy! T3 - Portal Wissen: The research magazine of the University of Potsdam [Englische Ausgabe] - 01/2020 Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-472978 SN - 2198-9974 ER -