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Subject: Phase diagrams ×

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    When 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-Dong
    Three 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.
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    High-field phase diagram of the heavy-fermion metal YbRh2Si2
    (Milton Park : Taylor & Francis, 2006) Gegenwart, P.; Tokiwa, Y.; Westerkamp, T.; Weickert, F.; Custers, J.; Ferstl, J.; Krellner, C.; Geibel, C.; Kerschl, P.; Müller, K.-H.; Steglich, F.
    The tetragonal heavy-fermion (HF) metal YbRh2Si2 (Kondo temperature TK≈ 25 K) exhibits a magnetic field-induced quantum critical point related to the suppression of very weak antiferromagnetic (AF) ordering (TN = 70 mK) at a critical field of Bc = 0.06 T (B⊥ c). To understand the influence of magnetic fields on quantum criticality and the Kondo effect, we study the evolution of various thermodynamic and magnetic properties upon tuning the system by magnetic field. At B > Bc, the AF component of the quantum critical fluctuations becomes suppressed, and FM fluctuations dominate. Their polarization with magnetic field gives rise to a large increase of the magnetization. At B* = 10 T, the Zeeman energy becomes comparable to kB TK, and a steplike decrease of the quasi-particle mass deduced from the specific-heat coefficient indicates the suppression of HF behaviour. The magnetization M(B) shows a pronounced decrease in slope at B* without any signature of metamagnetism. The field dependence of the linear magnetostriction coefficient suggests an increase of the Yb-valency with field, reaching 3+ at high fields. A negative hydrostatic pressure dependence of B* is found, similar to that of the Kondo temperature. We also compare the magnetization behaviour in pulsed fields up to 50 T with that of the isoelectronic HF system YbIr2Si2, which, due to a larger unit-cell volume, has an enhanced TK of about 40 K.