TY - JOUR
T1 - Structural, Mechanical, Electronic, Chemical Bonding, and Optical Properties of Cubic CuO
T2 - First-Principles Calculations
AU - Mu, Zhuo
AU - Jia, Huan Yu
AU - Liu, Qi Jun
AU - Liu, Zheng Tang
AU - Bai, Zhi Xin
N1 - Publisher Copyright:
© Allerton Press, Inc. 2024. ISSN 0027-1349, Moscow University Physics Bulletin, 2024, Vol. 79, No. 4, pp. 507–515. Allerton Press, Inc., 2024.
PY - 2024/8
Y1 - 2024/8
N2 - Abstract: First-principles calculations using the plane-wave ultrasoft pseudopotential technique have been performed to investigate structural parameters, mechanical, electronic, chemical bonding, and optical properties of cubic CuO. The optimized structure of cubic CuO is in good agreement with previous theoretical and experimental work. The calculated independent elastic constants of cubic CuO are consistent with previous results. The bulk, shear, and Young’s modulus, Poisson coefficient, compressibility, Lamé constants, shear, longitudinal and average sound velocity, Debye temperature of cubic CuO are obtained using Voigt–Reuss–Hill method and Debye–Grüneisen model, which are consistent with previous results. Electronic structure and chemical bonding have been calculated and analyzed to describe the electronic properties of cubic CuO. Moreover, the complex dielectric function, refractive index, and extinction coefficient of cubic CuO are gained, which are consistent with previous results.
AB - Abstract: First-principles calculations using the plane-wave ultrasoft pseudopotential technique have been performed to investigate structural parameters, mechanical, electronic, chemical bonding, and optical properties of cubic CuO. The optimized structure of cubic CuO is in good agreement with previous theoretical and experimental work. The calculated independent elastic constants of cubic CuO are consistent with previous results. The bulk, shear, and Young’s modulus, Poisson coefficient, compressibility, Lamé constants, shear, longitudinal and average sound velocity, Debye temperature of cubic CuO are obtained using Voigt–Reuss–Hill method and Debye–Grüneisen model, which are consistent with previous results. Electronic structure and chemical bonding have been calculated and analyzed to describe the electronic properties of cubic CuO. Moreover, the complex dielectric function, refractive index, and extinction coefficient of cubic CuO are gained, which are consistent with previous results.
KW - Mechanical properties
KW - cubic CuO
KW - electronic structure
KW - optical properties
UR - https://www.scopus.com/pages/publications/85206251421
U2 - 10.3103/S0027134924700656
DO - 10.3103/S0027134924700656
M3 - 文章
AN - SCOPUS:85206251421
SN - 0027-1349
VL - 79
SP - 507
EP - 515
JO - Moscow University Physics Bulletin
JF - Moscow University Physics Bulletin
IS - 4
ER -