HOU Boren,YU You.First-principles Study of the Thermodynamic Properties of CdGeAs2[J].Journal of Chengdu University of Information Technology,2021,36(02):238-243.[doi:10.16836/j.cnki.jcuit.2021.02.017]
CdGeAs2晶体热力性质的第一性原理研究
- Title:
- First-principles Study of the Thermodynamic Properties of CdGeAs2
- 文章编号:
- 2096-1618(2021)02-0238-06
- 分类号:
- O472+.2
- 文献标志码:
- A
- 摘要:
- 采用密度泛函理论和密度泛函微扰理论研究了CdGeAs2晶体的晶格动力学和热力学性质。通过计算给出了布里渊区中Γ点的声子频率和对称性分类,拉曼活性和红外活性的声子频率与实验值和其它理论计算值一致; 得到CdGeAs2晶体沿高对称线的声子色散曲线和相对应的声子态密度。根据计算出的声子态密度并结合准谐近似方法进一步计算出包括声子贡献的赫尔姆赫兹自由能、内能、熵、热容量和热膨胀系数等热力学参量。
- Abstract:
- We have performed detailed studies of the lattice dynamics and thermodynamic properties of CdGeAs2 within the density functional theory and density functional perturbation theory. The phonon frequencies at the Γ point of the Brillouin zone are calculated and their symmetry assignments are given. The calculated Raman and infrared active phonon frequencies are in excellent agreement with the experimental values and other calculations. The phonon dispersion curve and the corresponding phonon density of states of the CdGeAs2 along the high symmetry line are obtained. According to the calculated density of states of phonons and combined with the quasi-harmonic approximation method, thermodynamic parameters including Helmhertz free energy, internal energy, entropy, heat capacity and thermal expansion coefficient contributed by phonons are further calculated.
参考文献/References:
[1] Byer R L,Kildal H,Feigelson R S.CdGeAs2-A new nonlinear crystal phasematchable at 10.6 μm[J].Applied Physics Letters,1971,19(7):237-240.
[2] Schunemann P G,Pollak T M.Single crystal growth of large, crack-free CdGeAs2[J]. Journal of Crystal Growth,1997,174(1/4):272-277.
[3] Feigelson R S,Route R K,Swarts H W.Solution growth of CdGeAs2[J].Journal of Crystal Growth,1975,28(1):138-144.
[4] Feigelson R S,Route R K.Vertical bridgman growth of CdGeAs2 with control of interface shape and orientation[J].Journal of Crystal Growth,1980,49(2):261-273.
[5] Baumgartner F,Lux-Steiner M,Bucher E. Growth of CdGeAs2 single crystals by the chemical vapor transport method[J].Journal of Electronic Materials,1990,19(8):777-781.
[6] Labrie D.Characterization of CdGeAs2 growth by the float zone technique under microgravity[J].Journal of Crystal Growth,2000,208(1):379-388.
[7] Zhu C Q.Two-temperature synthesis of non-linear optical compound CdGeAs2[J].Journal of Crystal Growth,2016,455:129-135.
[8] 朱崇强,杨春晖,孙亮.非线性光学晶体CdGeAs2点缺陷的研究[J].化学进展,2010,22(2):315-321.
[9] 戚鸣,吴海信,王振友,等.红外非线性晶体CdGeAs2多晶合成[J].人工晶体学报,2016,45(4):868-891.
[10] Liu W.X-ray study of thermal expansion behaviors and Grüneisen parameters cadmium germanium arsenide crystal over the temperature range 25-450 ℃[J].Journal of Applied Physics,2013,114(5).
[11] Huang W.Vibrational modes of chalcopyrite CdGeAs2 crystal[J].Materials Research Bulletin,2016,81:107-113.
[12] Huang W.Correlation between dislocation etch pits,carrier concentration and optical absorption in CdGeAs2 grown by modified Vertical Bridgman method [J].Journal of Alloys and Compounds,2016,656:818-824.
[13] Neumann H.Trends in the thermal expansion coefficients of the AIBIIIC2VI and AIIBIVC2V chalcopyrite compounds[J].Kristall und Technik,1980,15(7):849-857.
[14] Zapol P.Density functional study of the structure, thermodynamics and electronic properties of CdGeAs2[J].Journal of Physics:Condensed Matter,1999,11(23):4517-4526.
[15] Kumar V,Sastry B S R.Relationship between the thermal expansion coefficient, plasmom energy,and bond length of ternary chalcopyrite semiconductors[J].Journal of Physics and Chemistry of Solids,2002,63(1):107-112.
[16] Yu Y.Theoretical study of elastic and thermodynamic properties of chalcopyrite CdGeAs2[J].Physica B:Condensed Matter,2013,417:83-90.
[17] Hohenberg P,Kohn W.Inhomogeneous Electron Gas[J].Physical Review,1964,136(3B):864-871.
[18] S Baroni.Phonons and related crystal properties from density-functional perturbation theory[J].Reviews of Modern Physics,2001,73(2):515-562.
[19] Jaffe J E,Zunger A.Theory of the band-gap anomaly in ABC2 chalcopyrite semiconductors[J].Physical Review B,1984,29(4):1882-1906.
[20] Kresse G,Furthmüllerb J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J].Physical Review B,1996,54(16):15-50.
[21] Perdew J P.Generalized gradient approximation made simple[J].Physical review letters,1996,77(18):3865-3868.
[22] Pfister H.Kristallstruktur von ternaren Verbindungen der Art AIIBIVCV [J]. Acta Crystallographica,1958,11:221-224.
[23] Abrahams S C,Bernstein J L.Piezoelectric nonlinear optic CuGaSe2 and CdGeAs2 Crystal structure,chalcopyrite microhardness,and sublattice distortion[J].The Journal of Chemical Physics,1974,61(3):1140-1146.
[24] Pandey R.A theoretical study of native acceptors in CdGeAs2 [J].Journal of Physics:Condensed Matter,1998,10(25):5525-5533.
[25] Pascual J.Alternating anion-cation bond strengths in CdGeAs2:Application to the family of ternary pnictides[J].Physical Review B,1991,43(12):9831-9842.
[26] Holah G D.Polarised infrared reflectivity of CdGeAs2[J].Solid State Communications,1977,23(1):75-78.
[27] Artus L.Polarized IR reflectivity of CdGeAs2 [J].Materials Science and Engineering:B,1990,5(2):239-242.
[28] Antropova E V,et al.Phonon spectrum and ir optical properties of CdGeAs2[J].Optics and Spectroscopy,1988,64(6):766-768.
[29] Tyuterev V G,Skachkov S I.Lattice Dynamics, Thermodynamic and Elastic Properties of CdGeAs2[J].Il Nuovo Cimento D,1992,14(1):1097-1103.
[30] Artus L,Pascual J.Bond-length dependence of phonon frequencies in tetrahedrally coordinated semiconductors[J].Journal of Physics: Condensed Matter, 1992, 4(26): 5835-5844.
[31] Lee C,Gonze X.Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 α-quartz and stishovite[J].Physical Review B,1995,51(13):8610-8613.
[32] Weaire D,Noolandi J.The structure of chalcopyrite semiconductors[J].Journal of Physics Colloques,1975,36(C3):27-29.
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备注/Memo
收稿日期:2020-08-01
基金项目:国家自然科学基金资助项目(11704049)