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- ItemEvolution of lattice, spin, and charge properties across the phase diagram of FeSe1-x Sx(Woodbury, NY : Inst., 2022) Lazarević, N.; Baum, A.; Milosavljević, A.; Peis, L.; Stumberger, R.; Bekaert, J.; Šolajić, A.; Pešić, J.; Wang, Aifeng; Šćepanović, M.; Abeykoon, A. M. Milinda; Milošević, M.V.; Petrovic, C.; Popović, Z.V.; Hackl, R.A Raman scattering study covering the entire substitution range of the FeSe1-xSx solid solution is presented. Data were taken as a function of sulfur concentration x for 0≤x≤1, of temperature and of scattering symmetry. All types of excitations including phonons, spins, and charges are analyzed in detail. It is observed that the energy and width of the iron-related B1g phonon mode vary continuously across the entire range of sulfur substitution. The A1g chalcogenide mode disappears above x=0.23 and reappears at a much higher energy for x=0.69. In a similar way the spectral features appearing at finite doping in A1g symmetry vary discontinuously. The magnetic excitation centered at approximately 500 cm-1 disappears above x=0.23 where the A1g lattice excitations exhibit a discontinuous change in energy. The low-energy mode associated with fluctuations displays maximal intensity at the nematostructural transition and thus tracks the phase boundary.
- ItemWhen Density Functional Approximations Meet Iron Oxides(Washington, DC : Soc., 2016) Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-DongThree density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe2O3, Fe3O4, and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.
- ItemRole of topology in compensated magnetic systems(Melville, NY : AIP Publ., 2024) Reichlova, Helena; Kriegner, Dominik; Mook, Alexander; Althammer, Matthias; Thomas, AndyTopology plays a crucial and multifaceted role in solid state physics, leading to a remarkable array of newly investigated materials and phenomena. In this Perspective, we provide a brief summary of well-established model materials with a particular focus on compensated magnets and highlight key phenomena that emerge due to the influence of topology in these systems. The overview covers various magneto-transport phenomena, with a particular focus on the extensively investigated anomalous magneto-transport effects. Furthermore, we look into the significance of topology in understanding elementary magnetic excitations, namely magnons, where the role of topology gained considerable attention from both theoretical and experimental perspectives. Since electrons and magnons carry energy, we explore the implications of topology in combined heat and spin transport experiments in compensated magnetic systems. At the end of each section, we highlight intriguing unanswered questions in this research direction. To finally conclude, we offer our perspective on what could be the next advancements regarding the interaction between compensated magnetism and topology.
- ItemFood Surplus and Its Climate Burdens(Columbus, Ohio : American Chemical Society, 2016) Hiç, Ceren; Pradhan, Prajal; Rybski, Diego; Kropp, Jürgen P.Avoiding food loss and waste may counteract the increasing food demand and reduce greenhouse gas (GHG) emissions from the agricultural sector. This is crucial because of limited options available to increase food production. In the year 2010, food availability was 20% higher than was required on a global scale. Thus, a more sustainable food production and adjusted consumption would have positive environmental effects. This study provides a systematic approach to estimate consumer level food waste on a country scale and globally, based on food availability and requirements. The food requirement estimation considers demographic development, body weights, and physical activity levels. Surplus between food availability and requirements of a given country is considered as food waste. The global food requirement changed from 2,300 kcal/cap/day to 2,400 kcal/cap/day during the last 50 years, while food surplus grew from 310 kcal/cap/day to 510 kcal/cap/day. Similarly, GHG emissions related to the food surplus increased from 130 Mt CO2eq/yr to 530 Mt CO2eq/yr, an increase of more than 300%. Moreover, the global food surplus may increase up to 850 kcal/cap/day, while the total food requirement will increase only by 2%–20% by 2050. Consequently, GHG emissions associated with the food waste may also increase tremendously to 1.9–2.5 Gt CO2eq/yr.
- ItemHydrothermal carbonization as an alternative sanitation technology: Process optimization and development of low-cost reactor(Brussels : European Commission, 2022) Chung, Jae Wook; Gerner, Gabriel; Ovsyannikova, Ekaterina; Treichler, Alexander; Baier, Urs; Libra, Judy; Krebs, RolfBackground: The provision of safe sanitation services is essential for human well-being and environmental integrity, but it is often lacking in less developed communities with insufficient financial and technical resources. Hydrothermal carbonization (HTC) has been suggested as an alternative sanitation technology, producing value-added products from faecal waste. We evaluated the HTC technology for raw human waste treatment in terms of resource recovery. In addition, we constructed and tested a low-cost HTC reactor for its technical feasibility. Methods: Raw human faeces were hydrothermally treated in a mild severity range (≤ 200 °C and ≤ 1 hr). The total energy recovery was analysed from the energy input, higher heating value (HHV) of hydrochar and biomethane potential of process water. The nutrient contents were recovered through struvite precipitation employing process water and acid leachate from hydrochar ash. A bench-scale low-cost reactor (BLR) was developed using widely available materials and tested for human faeces treatment. Results: The hydrochar had HHVs (23.2 - 25.2 MJ/kg) comparable to bituminous coal. The calorific value of hydrochar accounted for more than 90% of the total energy recovery. Around 78% of phosphorus in feedstock was retained in hydrochar ash, while 15% was in process water. 72% of the initial phosphorus can be recovered as struvite when deficient Mg and NH 4 are supplemented. The experiments with BLR showed stable operation for faecal waste treatment with an energy efficiency comparable to a commercial reactor system. Conclusions: This research presents a proof of concept for the hydrothermal treatment of faecal waste as an alternative sanitation technology, by providing a quantitative evaluation of the resource recovery of energy and nutrients. The experiments with the BLR demonstrate the technical feasibility of the low-cost reactor and support its further development on a larger scale to reach practical implementation.
- ItemFate of density waves in the presence of a higher-order van Hove singularity(College Park, MD : APS, 2023) Zervou, Alkistis; Efremov, Dmitry V.; Betouras, Joseph J.Topological transitions in electronic band structures, resulting in van Hove singularities in the density of states, can considerably affect various types of orderings in quantum materials. Regular topological transitions (of neck formation or collapse) lead to a logarithmic divergence of the electronic density of states (DOS) as a function of energy in two dimensions. In addition to the regular van Hove singularities, there are higher-order van Hove singularities (HOVHS) with a power-law divergence in DOS. By employing renormalization group techniques, we study the fate of a spin-density wave phase formed by nested parts of the Fermi surface, when a HOVHS appears in parallel. We find that the phase formation can be boosted by the presence of the singularity, with the critical temperature increasing by orders of magnitude, under certain conditions. We discuss possible applications of our findings to a range of quantum materials such as Sr3Ru2O7, Sr2RuO4, and transition metal dichalcogenides.