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Molecular Simulation Volume 46, 2020 - Issue 16
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Articles

First-principle calculations of electronic and optical properties of SrCO3 compound under high pressure

Jin Wua Nanchang Institute of Technology, Nanchang, People’s Republic of China;b Jiangxi Science and Technology Normal University, Nanchang, People’s Republic of ChinaCorrespondence[email protected]
&
Jian Genga Nanchang Institute of Technology, Nanchang, People’s Republic of China
Pages 1320-1326 | Received 31 Mar 2020, Accepted 31 Aug 2020, Published online: 16 Sep 2020

References

  • Bragg WL. The refractive indices of calcite and aragonite. Proc R Soc Lond. 1924;A105:370–386.
  • Brik MG. First-principles calculations of structural, electronic, optical and elastic properties of magnesite MgCO3 and calcite CaCO3. Phys B. 2011;406(6):1004–1012. doi: 10.1016/j.physb.2010.12.049
  • Song LM, Zhang SJ, Chen B. A novel visible-light-sensitive strontium carbonate photocatalyst with high photocatalytic activity. Catal Commun. 2009;10:1565–1568. doi: 10.1016/j.catcom.2009.03.022
  • Antao SM, Hassan I. The orthorhombic structure of CaCO3, SrCO3, PbCO3 AND BaCO3: linear structural trends. Can Mineral. 2009;47:1245–1255. doi: 10.3749/canmin.47.5.1245
  • Ci ZP, Wang YH. Preparation, electronic structure, and Photoluminescence properties of Eu[sup 2+]-Activated carbonate Sr[sub 1−x]Ba[sub x]CO[sub 3] for White light-Emitting Diodes. J Electrochem Soc. 2009;156:267–272. doi: 10.1149/1.3166183
  • Thanh TN, Bosak A, Bauer JD, et al. Lattice dynamics and elasticity of SrCO3. J Appl Cryst. 2016;49:1982–1990. doi: 10.1107/S1600576716014205
  • Biedermann N, Winkler B, Speziale S, et al. Single-crystal elasticity of SrCO3 by Brillouin spectroscopy. High Press Res. 2017;37:181–192. doi: 10.1080/08957959.2017.1289193
  • Wang M, Liu Q, Nie S, et al. High-pressure phase transitions and compressibilities of aragonite-structure carbonates: SrCO3 and BaCO3. Phys Chem Miner. 2015;42:517–527. doi: 10.1007/s00269-015-0740-2
  • Nicole B, Sergio S, Björn W, et al. High-pressure phase behavior of SrCO3: an experimental and computational Raman scattering study. Phys Chem Minerals. 2017;44:335–343. doi: 10.1007/s00269-016-0861-2
  • Hu ZW, Li Y, Zhang CY, et al. Structural, electronic, optical and bonding properties of strontianite, SrCO3: first-principles calculations. J Phys Chem Solids. 2016;98:65–70. doi: 10.1016/j.jpcs.2016.06.009
  • Segall MD, Lindan PJD, Probert MJ, et al. First-principles simulation: ideas, illustrations and the CASTEP code. J Phys: Condens Matter. 2002;14:2717–2744.
  • Ceperley DM, Alder BJ. Ground state of the electron Gas by a Stochastic method. Phys Rev Lett. 1980;45:566–569. doi: 10.1103/PhysRevLett.45.566
  • Perdew JP, Zunger A. Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B. 1981;23:5048–5079. doi: 10.1103/PhysRevB.23.5048
  • Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation Made Simple. Phys Rev Lett. 1996;77:3865–3868. doi: 10.1103/PhysRevLett.77.3865
  • Cai MQ, Yin Z, Zhang MS. First-principles study of optical properties of barium titanate. Appl Phys Lett. 2003;83:2805–2807. doi: 10.1063/1.1616631
  • Saha S, Sinha TP, Mookerjee A. Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3. Phys Rev B. 2000;62:8828–8834. doi: 10.1103/PhysRevB.62.8828
  • de Villiers JPR. Crystal structures of aragonite, strontianite, and witherite. Am Mineral. 1971;56:758–767.
  • Vinet P, Smith JR, Ferrante J, et al. A universal equation of state for solids. J Phys C. 1986;19:L467–L473. doi: 10.1088/0022-3719/19/20/001
  • Birch F. Equation of state and thermodynamic parameters of NaCl to 300 kbar in the high-temperature domain. J Geophys Res. 1986;91:4949–4954. doi: 10.1029/JB091iB05p04949
  • Duan L, Wang P, Yu X, et al. The synthesis and characterization of Ag–N dual-doped p-type ZnO: experiment and theory. Phys Chem Chem Phys. 2014;16:4092–4097. doi: 10.1039/c3cp53067a
  • Cho S, Jang JW, Lee JS, et al. Carbon-doped ZnO nanostructures synthesized using vitamin C for visible light photocatalysis. Cryst Eng Comm. 2010;12:3929–3935. doi: 10.1039/c0ce00063a
  • Chandrasekhar M, Guha S, Graupner W. Squeezing Organic Conjugated molecules—what does One Learn?. Adv Mater. 2001;13:613–618. doi: 10.1002/1521-4095(200104)13:8<613::AID-ADMA613>3.0.CO;2-J
  • Skinner AJ, FaFemina JP, Jansen HJF. Structure and bonding of calcite: A theoretical study. Am Mineral. 1994;79:205–214.
  • Hossain FM, Murch GE, Belova IV, et al. Electronic, optical and bonding properties of CaCO3 calcite. Solid State Commun. 2009;149:1201–1203. doi: 10.1016/j.ssc.2009.04.026

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