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Register a new userPotential ultra-incompressible material ReN: first-principles prediction
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The structural, elastic and electronic properties of ReN are investigated by first-principles calculations based on density functional theory. Two competing structures, i.e., CsCl-like and NiAs-like structures, are found and the most stable structure, NiAs-like, has a hexagonal symmetry which belongs to space group P63/mmc with a=2.7472 and c=5.8180 AA. ReN with hexagonal symmetry is a metal ultra-incompressible solid and has less elastic anisotropy. The ultra-incompressibility of ReN is attributed to its high valence electron density and strong covalence bondings. Calculations of density of states and charge density distribution, together with Mulliken atomic population analysis, show that the bondings of ReN should be a mixture of metallic, covalent, and ionic bondings. Our results indicate that ReN can be used as a potential ultra-incompressible conductor. In particular, we obtain a superconducting transition temperature T$_c$=4.8 K for ReN.
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The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN$_{2}$: honeycomb and tetragonal structures. The phonon spectra establish the dynamical stability for both of the two structures, and the calculated in-plane stiffness constants proves their mechanical stability. The energy bands near the Fermi level consist of N-p and Re-d orbitals for the honeycomb structure, and are mainly from Re d orbitals for the tetragonal structure. While the tetragonal structure is non-magnetic, the honeycomb structure has N-based ferromagnetism, which will transit to anti-ferromagnetism under 14$%$ biaxial strain. The calculated electron localization function and spin density indicate that direct N-N bond can occur only in the honeycomb structure. The ferromagnetism allows us to distinguish the two 2D phases easily. The tetragonal phase has lower energy than the honeycomb one, which means that the tetragonal phase is more stable, but the hexagonal phase has much larger bulk, shear, and Youngs muduli than the tetragonal phase. The tetragonal phase is a three-bands metal, and the hexagonal phase is a ferromagnetic semi-metal. The special structural, electronic, magnetic, and optical properties in the honeycomb and tetragonal structures make them promising for novel applications.
Radiative cooling has recently revived due to its significant potential as an environmentally friendly cooling technology. However, the design of particle-matrix cooling nanocomposites was generally carried out via tedious trial-and-error approaches, and the atomistic physics for efficient radiative cooling was not well understood. In this work, we identify the atomistic metrics of Barium Sulfate (BaSO$_4$) nanocomposite, which is an ultra-efficient radiative cooling material, using a predictive first-principles approach coupled with Monte Carlo simulations. Our results show that BaSO$_4$-acrylic nanocomposites not only attain high total solar reflectance of 92.5% (0.28 - 4.0 um), but also simultaneously demonstrate high normal emittance of 96.0% in the sky window region (8 - 13 um), outperforming the commonly used $alpha$-quartz ($alpha$-SiO$_2$). We identify two pertinent characters of ultra-efficient radiative cooling paints: i) a balanced band gap and refractive index, which enables strong scattering while negating absorption in the solar spectrum, and ii) a sufficient number of infrared-active optical resonance phonon modes resulting in abundant Reststrahlen bands and high emissivity in the sky window. The first principles approach and the resulted physical insights in this work pave the way for further search of ultra-efficient radiative cooling materials.
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable tetragonal structure relative to cubic one. From the equation of state the equilibrium volume of SnTiO3 is found smaller than ferroelectric PbTiO3 (PT) in agreement with a smaller Sn2+ radius. While ionic displacements exhibit similar trends between ST and PT a larger tetragonality (c/a ratio) for ST results in a larger polarization, PST = 1.1 C.m2. The analysis of the electronic band structure detailing the Sn-O and Ti-O interactions points to a differentiated chemical bonding and a reinforcement of the covalent bonding with respect to Pb homologue.
A comprehensive study on the evolution of Stoner factor with doping concentration for various doped 122 systems (like BaFe$_2$As$_2$, SrFe$_2$As$_2$) of Fe-based superconductors is presented. Our first principles electronic structure calculations reveal that for Co/Ru (electron or iso-electronic) doping at Fe sites or P doping at As sites result in a reduction of Stoner factor with increasing doping concentration. On the contrary, in case of Na/K (hole) doping at the Ba sites, Stoner factor is enhanced for higher doping concentrations. This may be considered as an indicator of elevation of magnetic fluctuation in these systems. We find that the Stoner factor uniquely follows the variation of the pnictide height z$_{As}$/Fe-As bond length with various kinds of doping. Our calculated Fermi surfaces explicate the diversities in the behaviour of Stoner factors for various doped 122 systems ; larger degree of Fermi surface nesting, larger the value of Stoner factor and vice versa.
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical band gap 1 . We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show a infrared-red absorption when doped. This could potentially be useful for combining wavelength filtering and transparent conducting functions. Furthermore, our defect calculations show that Ba_{2}TeO is intrinsically p-type conducting under Ba-poor condition. However, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.
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