SUPERCONDUCTING TRANSITION TEMPERATURE OF A BORON NITRIDE LAYER WITH A HIGH TITANIUM COVERAGE.

We explore the possibility of inducing superconductivity in a Boron Nitride (BN) sheet, by doping its surface with Ti atoms sit on the center of the BN hexagons. Defining the coverage M as the ratio of the number of atoms of titanium to the number of hexagons of BN per cell, we take the cases of M = 1 and 1/3. We used first-principles density functional theory in the general gradient approximation. The Quantum-Espresso package [1] was used with norm conserving pseudopotentials. The structure considered was relaxed to their minimum energy configuration. Phonon frequencies were calculated using the linear-response technique on several phonons wave-vector mesh. The electron-phonon coupling parameter was calculated with several electron momentum k-mesh. The superconducting critical temperature was estimated using the Allen-Dynes formula with μ* = 0.1 - 0.15. We note that Ti is a good candidate material to show a superconductor transition for the BN-metal system.


[1] Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, et al. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 2009; 21: 395502-19.