Thermodynamic and optical properties of CuAlO₂ under pressure from first principle

Abstract

The structural stability, thermodynamic and optical properties of delafossite CuAlO₂ were investigated using the norm-conserving pseudopotential technique based on the first-principle density-functional theory. The ground-state properties obtained by minimizing the total energy were in favorable agreement with previous works. By using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature Θ_D, heat capacity C _V, thermal expansion coefficient α, and Grüneisen parameter γ were successfully obtained in the temperature range from 0 to 1 000 K and pressure range from 0 to 80 GPa, respectively. The optical properties including dielectric function ε(ω), absorption coefficient α(ω), reflectivity coefficient R(ω), and refractive index n(v) were also calculated and analyzed.

Keywords

first principle / CuAlO₂ / thermodynamic properties / optical properties

References

[1] Banerjee AN, Maity R, Chosh PK, et al. Thermoelectric Properties and Electrical Characteristics of Sputter-deposited p-CuAlO₂ Thin Film [J]. Thin Solid Films., 2005, 474: 261-266.

[2] BENKO FA, KOFFYBERG FP. Preparation of CuAlO₂ Films by Wet Chemical Synthesis [J]. J. Phys. Chem. Solids., 1984, 45: 57-59.

[3] Kawazoe H, Yasukawa M, Hyodo H, et al. P-Type Electrical Conduc-tion in Transparent Thin Films of CuAlO₂[J]. Nature., 1997, 389: 939-942.

[4] Yanagi H, Inoue SI, Ueda K, et al. Electronic Structure and Optoelectronic Properties of Transparent p-type Conducting CuAlO₂ [J]. J. Apple. Phys., 2000, 88: 4159-4163.

[5] Pellicer-porrees J, Segura A, Gilliland AS, et al. On the Band Gap of CuAlO₂ Delafossite [J]. Appl. Phys. Lett., 2006, 88: 181904-181907.

[6] Banerjee AN, Maity R, Chattopadhyay KK. Low-cost Synthesis of p-CuAlO₂ Nanoparticales and Study of Size-dependent Optical Properties for Transparent Nanoelectronic Applications[J]. Mater. Lett., 2003, 58: 10-13.

[7] Tate J, Ju HL, Moon JC, et al. Oigin of p-type Conduction in Singlecrystal CuAlO₂[J]. Phys. Rev. B., 2009, 80: 165206(1)-165206(8).

[8] Lan W, Zhang M, Dong G, et al. The Effect of Oxygen on the Properties of Transparent Conducting Cu-Al-O Thin Films Deposited by fr Magnetron Sputtering [J]. Mater. Sci. Eng. B., 2007, 139: 155-159.

[9] Banerjee AN, Kundoo S, Chattopahdyay KK. Synthesis and Characterization of p-type Transparent Conducting CuAlO₂ Thin Film by DC Sputtering [J]. Thin Solid Felms., 2003, 440: 5-10.

[10] Nie X, Wei SH, Zhang SB. Bipolar Doping and Band-gap Anomalies in Delafossite Transparent Conductive Oxides[J]. Phys. Rev. Lett., 2002, 88: 066405(1)-066405(4).

[11] Bouding S, Felser C, Studer F. Cu-Cu Interactions in the Transparent p-type Conductors: CuAlO₂ and SrCu₂O₂ [J]. Solid State Sci., 2003, 5: 741-744.

[12] Laskowski R, Christensen NE, Blaha P, et al. Strong Excitonic Effects in CuAlO₂ Elafossitetrans Parent Conductiveoxides[J]. Phys.Rev.B., 2009, 79: 165209(1)-165209(7).

[13] Yanagi H, Inoue SI, Ueda K, et al. Electronic Structure and Optoelectronic Properties of Transparent p-type Conductiong CuAlO₂[J]. J. Appl. Phys., 2000, 88: 4159-4163.

[14] Ingram BJ, Mason TO, Asahi R, et al. Electronic Structure and Small Polaron Hole Transport of Copper Aluminate[J]. Phys. Rev. B., 2001, 64: 155114(1)-155114(7).

[15] Buljan A, Alemany P, Ruiz E. Electronic Structure and Bonding in CuMO₂(M=Al, Ga, Y) DDelafossite-type Oxides:an ab Initio Study[J]. J. Phys. Chem. B., 1999, 103: 8060-8066.

[16] Liu QJ, Liu ZT, Feng L P, et al. Density Functional Theory Study of 3R-and 2H-CuAlO₂ under Pressure[J]. Applied Physcs Letters., 2010, 97: 141917(1)-141917(3).

[17] Ghosh CK, Sarkar D, Mitra MK, et al. Electronic Structure and Optical Properties of CuAlO₂ under Biaxial Strain [J]. J Phys.: Condens. Matter., 2012, 24: 235501(1–8).

[18] Milman V, Winkler B, White JA, et al. Electronic Structure, Properties and Phase Stability of Inorganic Crystals: A Pseudopotential Planewave Study [J]. Int. J. Quantum. Chem., 2000, 77: 895-910.

[19] Payne MC, Teter MP, Allen DC, et al. Iterative Minimization Techniques for ab Initio Total-energy Calculations: Molecular Dynamics and Conjugate Gradients[J]. Rev. Mod. Phys., 1992, 64: 1045-1097.

[20] Perdew JP, Burke K, Ernzerhof M. Pressure and Temperature Dependence of the Lattice Dynamics of CuAlO₂ Investigated by Raman Scattering Experiments and Ab Initio Calculations[J]. Phys. Rev. Lett., 1996, 77: 3865(1)-3864(4).

[21] Monkhorst HJ, Pack JD. Special Points for Brillouin-zone Integrations [J]. Phys. Rev. B., 1976, 13: 5188-5192.

[22] Vinet P, Rose JH, Ferrante J, et al. Universal Features of the Equation of State of Solids[J]. J. Phys.: Condens. Matter., 1989, 1: 1941-1964.

[23] Blanco MA, Francisco E, Luana V. Gibbs: Isothermal-isobaric Thermodynamics of Solids from Energy Curves Using a Quasiharmonic Debye Model[J]. Comput. Phys. Commun., 2004, 158: 57-72.

[24] Amrosch-draxl C, Sofo JO. Linear Optical Properties of Solids Within the Full-potential Linearized Augmented Planewave Method[J]. Comput. Phys. Commun., 2002, 175: 1-14.

[25] Liu QJ, Liu ZT, Feng LP. Theoretical Calculations of Mechanical, Electronic, Chemical Bonding and Optical Properties of Delafossite CuAlO₂[J]. Physics B., 2010, 405: 2082-2093.

[26] Rodriguez P, Munoz A, Pellicer-pprres J, et al. Lattice Dynamics of CuAlO₂ under High Pressure from Ab Initio Calculation[J]. Phys. Stat. Sol. B., 2007, 244: 342-346.

[27] Jaualakshmi V, Murugan R, Palanivel B. Electronic and Structural Properties of CuAlO₂(M=Al, Ga, In)[J]. J. Alloys Compd., 2005, 388: 19-22.

[28] Christensen NE, Svane A, Laskowske R, et al. Electronic Properties of 3R-CuAlO₂ under Pressure: Three Theoretical Approaches[J]. Phys. Rev. B., 2010, 81: 045 203(1)-045 203(9).

[29] SIN’KO GV, Smirnov NA. AB Initio Calculations of Elastic Constants and Thermodynamic Properties of bcc, fcc, and hcp Al Crystals under Pressure[J]. J. Phys.: Condens. Matter., 2002, 14: 6989-7005.

[30] Laskowski R, Christensen NE, Blaha P, et al. Strong Excitonic Effects in CuAlO₂ Delafossitetran Sparent Conductive Oxides[J]. Phys. Pev. B., 2009, 79: 165209(1)-165209(9).