Stoner enhancement from interstitial electrons in Y2C toward a spontaneous ferromagnetic electride.

Abstract

The evolutionary magnetism associated with the interlayer spacing in two-dimensional (2D) Y2C electrides has been investigated by first-principles total-energy calculations based on density functional theory. Several structures with different c-axis parameters around the optimized value were taken into our consideration. Mapping of the electron localization function shows that the interstitial electron is strongly localized at the body center position (denoted as the X-site) in the primitive rhombohedral unit cell, serving as an anion which is ionically bonded with the cationic framework of the Y2C layer. As the c-axis parameter decreases, the volume of the X-site is systematically reduced while both the charge and magnetization density for X are increased. It indicates that the compressed inter-layer space effectively increases the degree of localization of interstitial anionic electrons (IAEs) correlated with their enhanced local magnetic moments. We have found that the exchange splitting of the density of states for Y2C becomes more prominent with a decrease in the c-axis parameter as predicted from a pressurized alkali metal system. Accompanied by the calculated magnetization values, it can be concluded that the increased degree of localization for IAEs between cationic framework layers has greatly influenced the Stoner parameter leading to the increased magnetic moment based on the Stoner enhancement mechanism; hence, it plays a key role in the emergence of a spontaneous ferromagnetic electride.