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Register a new userTheoretical investigation into the possibility of very large moments in Fe16N2
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We examine the mystery of the disputed high-magnetization alpha-Fe16N2 phase, employing the Heyd-Scuseria-Ernzerhof screened hybrid functional method, perturbative many-body corrections through the GW approximation, and onsite Coulomb correlations through the GGA+U method. We present a first-principles computation of the effective on-site Coulomb interaction (Hubbard U) between localized 3d electrons employing the constrained random-phase approximation (cRPA), finding only somewhat stronger on-site correlations than in bcc Fe. We find that the hybrid functional method, the GW approximation, and the GGA+U method (using parameters computed from cRPA) yield an average spin moment of 2.9, 2.6 - 2.7, and 2.7 mu_B per Fe, respectively.
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We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics techniques, and empirical potentials in the rigid molecule approximation, whose validity was confirmed a posteriori by carrying out it ab initio MD simulations for selected pressure and temperature conditions. Our results for the melting line are in satisfactory agreement with existing measurements. We find that the fcc crystal transforms into a hcp structure with 4 molecules per unit cell (B phase) at about 10 GPa and 150 K, and that the B phase transforms into a monoclinic high pressure phase above 20 GPa. Our results for solid/solid phase transitions are consistent with those of Raman studies but the phase boundaries estimated in our calculations are at higher pressure than those inferred from spectroscopic data.
Chemical exfoliation of MAX phases into two-dimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfoliation possibility of MAX phases and to identify which MAX phases are promising candidates for successful exfoliation into 2D MXenes, we perform extensive electronic structure and phonon calculations, and determine the force constants, bond strengths, and static exfoliation energies of MAX phases to MXenes for 82 different experimentally synthesized crystalline MAX phases. Our results show a clear correlation between the force constants and the bond strengths. As the total force constant of an A atom contributed from the neighboring atoms is smaller, the exfoliation energy becomes smaller, thus making exfoliation easier. We propose 37 MAX phases for successful exfoliation into 2D Ti$_2$C, Ti$_3$C$_2$, Ti$_4$C$_3, $Ti$_5$C$_4$, Ti$_2$N, Zr$_2$C, Hf$_2$C, V$_2$C, V$_3$C$_2$, V$_4$C$_3$, Nb$_2$C, Nb$_5$C$_4$, Ta$_2$C, Ta$_5$C$_4$, Cr$_2$C, Cr$_2$N, and Mo$_2$C MXenes. In addition, we explore the effect of charge injection on MAX phases. We find that the injected charges, both electrons and holes, are mainly received by the transition metals. This is due to the electronic property of MAX phases that the states near the Fermi energy are mainly dominated by $d$ orbitals of the transition metals. For negatively charged MAX phases, the electrons injected cause swelling of the structure and elongation of the bond distances along the $c$ axis, which hence weakens the binding. For positively charged MAX phases, on the other hand, the bonds become shorter and stronger. Therefore, we predict that the electron injection by electrochemistry or gating techniques can significantly facilitate the exfoliation possibility of MAX phases to 2D MXenes.
Magnetic materials with giant saturation magnetization have been a holy grail for magnetic researchers and condensed matter physicists for decades because of its great scientific and technological impacts. As described by the famous Slater-Pauling curve the material with highest Ms is the Fe65Co35 alloy. This was challenged in 1972 by a report on the compound Fe16N2 with Ms much higher than that of Fe65Co35. Following this claim, there have been enormous efforts to reproduce this result and to understand the magnetism of this compound. However, the reported Ms by different groups cover a broad range, mainly due to the unavailability of directly assessing Ms in Fe16N2. In this article, we report a direct observation of the giant saturation magnetization up to 2500 emu/cm3 using polarized neutron reflectometry (PNR) in epitaxial constrained Fe16N2 thin films prepared using a low-energy and surface-plasma-free sputtering process. The observed giant Ms is corroborated by a previously proposed Cluster + Atom model, the characteristic feature of which, namely, the directional charge transfer is evidenced by polarization-dependent x-ray absorption near edge spectroscopy (XANES).
The hydrophobicity of CeO2 surfaces is examined here. Since wettability measurements are extremely sensitive to experimental conditions, we propose a general approach to obtain contact angles between water and ceria surfaces of specified orientations based on density functional calculations. In particular, we analysed the low index surfaces of this oxide to establish their interactions with water. According to our calculations, the CeO2 (111) surface was the most hydrophobic with a contact angle of {Theta} = 112.53{deg} followed by (100) with {Theta} = 93.91{deg}. The CeO2 (110) surface was, on the other hand, mildly hydrophilic with {Theta} = 64.09{deg}. By combining our calculations with an atomistic thermodynamic approach, we found that the O terminated (100) surface was unstable unless fully covered by molecularly adsorbed water. We also identified a strong attractive interaction between the hydrogen atoms in water molecules and surface oxygen, which gives rise to the hydrophilic behaviour of (110) surfaces. Interestingly, the adsorption of water molecules on the lower-energy (111) surface stabilises oxygen vacancies, which are expected to enhance the catalytic activity of this plane. The findings here shed light on the origin of the intrinsic wettability of rare earth oxides in general and CeO2 surfaces in particular and also explain why CeO2 (100) surface properties are so critically dependant on applied synthesis methods.
Ultraviolet-photoemission (UPS) measurements and supporting specific-heat, thermal-expansion, resistivity and magnetic-moment measurements are reported for the magnetic shape-memory alloy Ni$_2$MnGa over the temperature range $100K < T < 250K$. All measurements detect clear signatures of the premartensitic transition ($T_mathrm{PM}sim 247K$) and the martensitic transition ($T_mathrm{M} sim 196K$). Temperature-dependent UPS shows a dramatic depletion of states (pseudogap) at $T_mathrm{PM}$ located 0.3eV below the Fermi energy. First-principles electronic structure calculations show that the peak observed at 0.3eV in the UPS spectra for $T > T_mathrm{PM}$ is due to the Ni-d minority-spin electrons. Below $T_mathrm{M}$ this peak disappears, resulting in an enhanced density of states at energies around 0.8eV. This enhancement reflects Ni-d and Mn-d electronic contributions to the majority-spin density of states and is accompanied by significant reconstruction of the Fermi surface.
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