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Register a new userAdsorption of CO$_2$ and CH$_4$ and their mixtures in gas hydrates
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We report results from grand-canonical Monte Carlo simulations of methane and carbon dioxide adsorption in structure sI gas hydrates. Simulations of pure component systems show that all methane sites are equivalent, while carbon dioxide distinguishes between two types of sites, large or small. The adsorbed mixture can be regarded as ideal, as long as only large sites are occupied. A strong preference is demonstrated for methane, when the smaller sites become filled. The molar heat of adsorption of methane decreases with composition, while the molar heat of adsorption for carbon dioxide passes an extremum, essentially in accordance with the observation on the site sizes. The Helmholtz energies of the hydrate with CO$_2$-CH$_4$ gas mixture for temperatures between 278 and 328 K and pressures between 10$^4$ and 10$^9$ Pa indicate that certain mixtures are more stable than others. The results indicate that a thermodynamic path exists for conversion of a pure methane hydrate into a pure carbon dioxide hydrate without destroying the hydrate structure.
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With exceptional electrical and mechanical properties and at the same time air-stability, layered MoSi2N4 has recently draw great attention. However, band structure engineering via strain and electric field, which is vital for practical applications, has not yet been explored. In this work, we show that the biaxial strain and external electric field are effective ways for the band gap engineering of bilayer MoSi$_2$N$_4$ and WSi$_2$N$_4$. It is found that strain can lead to indirect band gap to direct band gap transition. On the other hand, electric field can result in semiconductor to metal transition. Our study provides insights into the band structure engineering of bilayer MoSi$_2$N$_4$ and WSi$_2$N$_4$ and would pave the way for its future nanoelectronics and optoelectronics applications.
The bilayer heterostructures composed of an ultrathin ferromagnetic metal (FM) and a material hosting strong spin-orbit (SO) coupling are principal resource for SO torque and spin-to-charge conversion nonequilibrium effects in spintronics. We demonstrate how hybridization of wavefunctions of Co layer and a monolayer of transition metal dichalcogenides (TMDs)---such as semiconducting MoSe$_2$ and WSe$_2$ or metallic TaSe$_2$---can lead to dramatic transmutation of electronic and spin structure of Co within some distance away from its interface with TMD, when compared to the bulk of Co or its surface in contact with vacuum. This is due to proximity induced SO splitting of Co bands encoded in the spectral functions and spin textures on its monolayers, which we obtain using noncollinear density functional theory (ncDFT) combined with equilibrium Green function (GF) calculations. In fact, SO splitting is present due to structural inversion asymmetry of the bilayer even if SO coupling within TMD monolayer is artificially switched off in ncDFT calculations, but switching it on makes the effects associated with proximity SO coupling within Co layer about five times larger. Injecting spin-unpolarized charge current through SO-proximitized monolayers of Co generates nonequilibrium spin density over them, so that its cross product with the magnetization of Co determines SO torque. The SO torque computed via first-principles quantum transport methodology, which combines ncDFT with nonequilibrium GF calculations, can be used as the screening parameter to identify optimal combination of materials and their interfaces for applications in spintronics. In particular, we identify heterostructure two-monolayer-Co/monolayer-WSe$_2$ as the most optimal.
We present a comprehensive first principles electronic structure study of the magnetoelastic and magnetostrictive properties in the Co-based Co$_2$XAl (X = V, Ti, Cr, Mn, Fe) full Heusler compounds. In addition to the commonly used total energy approach, we employ torque method to calculate the magnetoelastic tensor elements. We show that the torque based methods are in general computationally more efficient, and allow to unveil the atomic- and orbital-contributions to the magnetoelastic constants in an exact manner, as opposed to the conventional approaches based on second order perturbation with respect to the spin-orbit coupling. The magnetostriction constants are in good agreement with available experimental data. The results reveal that the main contribution to the magnetostriction constants, $lambda_{100}$ and $lambda_{111}$, arises primarily from the strained-induced modulation of the $langle d_{x^2-y^2}|hat{L}_z|d_{xy}rangle$ and $langle d_{z^2}|hat{L}_x|d_{yz}rangle$ spin orbit coupling matrix elements, respectively, of the Co atoms.
Experiments of Electron Spin Resonance (ESR) were performed on Co$% ^{2+}$ substituting Zn$^{2+}$ or Mg$^{2+}$ in powder samples of Zn$_2$(OH)PO$_4$ and Mg$_2$(OH)AsO$_4$. The observed resonances are described with a theoretical model that considers the departures from the two perfect structures. It is shown that the resonance in the penta-coordinated complex is allowed, and the crystal fields that would describe the resonance of the Co$^{2+}$ in the two environments are calculated. The small intensity of the resonance in the penta-coordinated complex is explained assuming that this site is much less populated than the octahedral one; this assumption was verified by a molecular calculation of the energies of the two environments, with both Co and Zn as central ions in Zn$_2$(OH)PO$_4$.
Sn$_{0.97-y}$Co$_{0.03}$Ni$_{y}$O$_{2}$ (0 $leq y leq$ 0.04) nanocrystals, with average crystallite size in the range of 7.3 nm ($y$=0.00) to 5.6 nm ($y$=0.04), have been synthesized using pH-controlled chemical co-precipitation technique. The non-stoichiometric Sn related defects and the O related stoichiometric Frenkel defects arising in the nanocrystals because of co-doping have been identified and their effect on the structural and optical properties of the nanocrystals have been extensively studied. It has been observed, using XPS that on increasing the Ni co-doping concentration ($y$), the non-stoichiometric Sn defect Sn$_{text{Sn}}^{}$ increases in compensation of existing defect Sn$_{i}^{....}$ for $y$ = 0.00 nanocrystals. High resolution transmission electron microscopy (HR-TEM) also confirms the existence of Sn$_{text{Sn}}^{}$. Regarding the Frenkel defect, XPS results indicate that the concentration of $V_{text{O}}$ and O$_{i}$, manifested in the form of dangling bond related surface defect states,increases with increase in $y$. Temperature dependent magnetisation measurement of the nanocrystals confirm the charge state of $V_{text{O}}$. The point defects have been found to affect the structural properties in a way that distortion in octahedral geometry of complete Sn-O octahderon effectively reduces whereas distortion in the trigonal planar coordination geometry of O increases. The investigation of Urbach edge indicates an enhancement in the disorder in the nanocrystals on co-doping. The optical band gap of the nanocrystals has been found to be red shifted upto $y$=0.02 and then a gradual blue shift has been observed. A direct effect of the O related defect has been observed on the blue luminescence of the nanocrystals such that the spectral contribution of blue luminescence in the total emission intensity increases by 72% for $y$=0.04 as compared to $y$=0.00.
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