First principles study of structural, elastic, electronic and optical properties of CuCl, CuBr and CuI compounds under hydrostatic pressure

Description of the phase transitions of cuprous iodide

“…The structural behavior of cuprous halides has been experimentally [1][2][3][4][5][6][7][8][9] and theoretically [10][11][12][13] investigated as a function of both temperature [1][2][3][4] and pressure [4][5][6][7][8][9]. On increasing pressure (>4.70 GPa) [5] at ambient temperature, the compounds transform to the rocksalt structure (space group Fm-3m) [7,8], and on increasing temperature at ambient pressure, cuprous halides form superionic phases, which are characterized by extremely high values of ionic conductivity that are comparable to the liquid state [14].…”

Theoretical study of CuxAg1−xI alloys

“…Wide band-gap AgI and CuI semiconductors have been in focus in experiments [1][2][3][4][5][6][7][8] and theory [9][10][11][12][13][14][15][16][17][18][19] due to their possible applications in electronic and optoelectronic devices. These semiconductors crystallize in the zinc-blende structure, which corresponds to the point group T d and have a tetrahedrally oriented binding between period-I and period-VII elements mediated by eight electrons per basis.…”

“…The strong p-d hybridization separates the silver and copper iodides from other compounds. The application of pressure to these compounds often results in a transformation from the zinc-blende (B3) to the rock-salt (B1) structure with a corresponding increase in cation-anion coordination from tetrahedral to octahedral [4,5,11,13]. CuI has a very small lattice mismatch with AgI and therefore it is useful to combine CuI with AgI to form Cu x Ag 1Àx I alloys.…”

Structural, electronic, elastic and thermal properties of some transition metal CuX (X=Sc and Pd) intermetallics: A FP-LAPW study

“…Ghosh [11] carried out a systematic and comprehensive study of cohesive properties of Cu-TM (TM = Ti, Zr, Hf) intermetallics using a first principles method. Amrani et al [12] carried out first principles study of structural, elastic electronic and optical properties of CuCl, CuBr and CuI compounds under hydrostatic pressure. Band structure of mononitrides CoN, NiN and CuN in the zincblende structure was reported by Paduani [13].…”