Insertion of Zn atoms into Cu3N lattice: Structural distortion and modification of electronic properties

First principles study of 3d transition metal doped Cu3N

“…For other 3d TM doped systems, the metallic behaviour is predicted to be robust to doping concentration. Experimentally, the implantation of hydrogen [12] and zinc [14] (here increasing the zinc concentration from 0 to 5.44 at.%) leads the electrical conductivity to be increased by more than two and three orders of magnitude at room temperature, compared well with our findings.…”

“…Small positive (endothemic) formation energies are predicted for Sc-(0.21 eV), Ni-(0.44 eV) and Cu-(0.21 eV), and Zn-(0.15 eV), indicating it should be relatively easier for these materials to be synthesized experimentally compared to the other 3d-TM doped cases. Indeed, the interposition of Cu atoms in Cu 3 N has been reported in experiments [2,11], and recently, Zn atoms have been doped into the centres of Cu 3 N cells, resulting in a stoichiometry of Cu 3 NZn 0:231 [14,15]. By contrast, doping Ti atoms in Cu 3 N by cylindrical magnetron sputtering method did not result in insertion into the body centred position of the lattice [32], but rather segregated to the grain boundaries [33,34].…”

“…Naively, such a structure is expected to be suitable for the interposition of other elements. Indeed, Pd [10], Cu [11,2], Li [13] and Zn [14] atoms can be inserted into the body centered position of the cubic unit cell, inducing significant changes in the optical and electronic properties. This opens a route for significant potential applications [15].…”

Density functional investigation of spin polarization in bulk and thin films of nitrogen intercalated Cu3N

“…In the search of weak itinerant magnetic materials composed of usually nonmagnetic elements, several atoms have been inserted to Cu 3 N theoretically [1][2][3][4][5] and experimentally [6][7][8][9][10]. Cu 3 N has an anti-ReO 3 type structure (space group: Pm3m, experimental lattice constant: 3.819 Å [11,12]) with an empty atom position in the body center of its cubic close-packed cell.…”

Nearly Constant Electrical Resistance over Large Temperature Range in Cu3NMx (M = Cu, Ag, Au) Compounds

“…First-principles calculation of the structural and electronic properties of Cu 3 NM compounds (with M = Ni, Cu, Zn, Pd, Ag and Cd) and some experiment results reveal that the incorporation of foreign metal atoms in the cell centers of the cubic lattice modifies the electronic structure of Cu 3 N and all such Cu 3 NM compounds are metallic13141516. Notably, report on the synthesis of the samples of well determined composition and atomic structure, and property measurement and mechanism (particularly for electrical transport) discussion based on experimental data are comparatively rare1718. The difficulty lies in the growth of the intercalated samples with a well-preserved Cu 3 N host lattice.…”