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Abstract A two-dimensional material – Mg 2 B 4 C 2 , belonging to the family of the conventional superconductor MgB 2 , is theoretically predicted to exhibit superconductivity with critical temperature T c estimated in the 47–48 K range (predicted using the McMillian-Allen-Dynes formula) without any tuning of external parameters such as doping, strain, or substrate-induced effects. The origin of such a high intrinsic T c is ascribed to the presence of strong electron-phonon coupling and large density of states at the Fermi level. This system is obtained after replacing the chemically active boron-boron surface layers in a MgB 2more »slab by chemically inactive boron-carbon layers. Hence, the surfaces of this material are inert. Our calculations confirm the stability of 2D Mg 2 B 4 C 2 . We also find that the key features of this material remain essentially unchanged when its thickness is increased by modestly increasing the number of inner MgB 2 layers.« less

The density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard correction to treat strongly correlated electronic states. Unfortunately, the values of the HubbardUandJparameters are initially unknown, and they can vary from one material to another. In this semi-empirical study, we explore theUandJparameter space of a group of iron-based compounds to simultaneously improve the prediction of physical properties (volume, magnetic moment, and bandgap). We used a Bayesian calibration assisted by Markov chain Monte Carlo sampling for three different exchange-correlation functionals (LDA,more »PBE, and PBEsol). We found that LDA requires the largestUcorrection. PBE has the smallest standard deviation and itsUandJparameters are the most transferable to other iron-based compounds. Lastly, PBE predicts lattice parameters reasonably well without the Hubbard correction.

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Oxynitride perovskites of the type ABO 2 N have attracted considerable attention thanks to their potential ferroelectric behavior and tunable bandgap energy, making them ideal candidates for photocatalysis processes. Therefore, in order to shed light on the origin of their ferroelectric response, here we report a complete analysis of the structural and vibrational properties of SrNbO 2 N and SrTaO 2 N oxynitrides. By employing first-principles calculations, we analyzed the symmetry in-equivalent structures considering the experimentally reported parent I 4/ mcm space group (with a phase a 0 a 0 c − in Glazer's notation). Based on the I 4/more »mcm reference within the 20-atoms unit-cell, we found and studied the ensemble of structures where different octahedral anionic orderings are allowed by symmetry. Thus, by exploring the vibrational landscape of the cis - and trans -type configuration structures and supported by the ionic eigendisplacements and the Born effective charges, we explained the mechanism responsible for the appearance of stable ferroelectric phases in both anionic orderings. The latter goes from covalent-driven in the trans -type ordering to the geometrically-driven in the cis -type configuration. Finally, we found in both cases that the biaxial xy epitaxial strain considerably enhances such ferroelectric response.« less