We have studied the effect of substitution of Cr in metastable 1T -CrSe 2 by Ti and V on its structural and magnetic properties. The structural transitions observed between 165-180 K in the pure material are stomped by the doping. The pure compound has a magnetization corresponding to an antiferromagnetic (AF) ground state. On Ti substitution, we observe an increase of the lattice constants and a gradual passage towards a ferromagnetic state, while V replacement maintains AF order up to our highest doping, x V = 0.5. With our experimental results and the help of first-principles calculations, we construct the phase diagram of the system.

Using calculations from first principles, we discuss the interplay between structure and functionality at metal-insulator interfaces using the paradigmatic example of the junctions between various metals ͑Ag, Pd, Pt, Ni, Cu, Al͒ and binary alkaline earth crystalline oxides ͑BaO, CaO, and SrO͒. Our results demonstrate that it is possible to tune the Schottky barrier height in a very broad range of values by manipulating the metal at the interface, and elucidate the role of the relative overlap in the density of states of the different components in determining the band alignment. We conclude by stating a "modified Schottky-Mott rule" for this class of metal-insulator heterojunctions.