@Article{CL.2023.203.215,
AUTHOR = {J. Geng, J. Wu},
TITLE = {Effects of pressure on structural, mechanical, and electronic properties of chalcopyrite compound CuAlS<sub>2</sub>},
JOURNAL = {Chalcogenide Letters},
VOLUME = {20},
YEAR = {2023},
NUMBER = {3},
PAGES = {215--225},
URL = {http://www.techscience.com/CL/v20n3/65329},
ISSN = {1584-8663},
ABSTRACT = {First-principles method is performed to investigate the structural, electronic, elastic and 
mechanical characteristics of the tetragonal CuAlS<sub>2</sub> in the pressure range from 0 to 10 
GPa. The results indicated that both the lattice constant and cell volume decrease with the 
increase of pressure, which are matched well with available previous values. The pressure 
has a more significant influence on the c direction than the a and b direction. The obtained 
elastic constants reveal the tetragonal CuAlS<sub>2</sub> is mechanically stable between 0 and 10 
GPa. The bulk, shear, and Young’s modulus are evaluated by Voigt-Reuss-Hill 
approximation. All these elastic moduli exhibit a monotonic feature as a function of 
pressure. The Poisson’s ratio, Pugh’s criterion, and Cauchy pressure indicate that ternary 
chalcopyrite semiconductor CuAlS<sub>2</sub> is ductile against pressure. Meanwhile, the analysis of 
the electronic structures reveals that the states near the valence band top are derived from 
Cu 3d and S 3p orbitals, and the lowest conduction band is composed of Al 3p and S 3p 
orbitals. We expect that the findings predicted the physical properties of this compound 
will promote future experimental studies on CuAlS<sub>2</sub>. },
DOI = {10.15251/CL.2023.203.215}
}