resumo
Utilizing density functional theory (DFT), we embarked on a comprehensive investigation of the structural, electronic, and optical properties characteristic of the ferroelectric hybrid (Me2NH2)[NaFe(CN)5(NO)] crystal. The geometry of the crystal structure in the Pna2(1) phase was optimized. We simulated the electronic band structure within the first Brillouin zone. The calculated band gap for the indirect U-X transition is 2.401 eV, indicative of a wide band gap semiconductors. We also simulated the density of electronic states across the Brillouin zone. The simulation of the electronic structure revealed that the crystal comprises both ionic and covalent bonds. We accurately predicted various optical parameters including the dielectric function, conductivity, reflectivity, loss function, absorption, and refractive index. The reflectivity of the crystal does not exceed 21 percent. All calculated optical properties of the (Me2NH2)[NaFe(CN)(5)(NO)] crystal are anisotropic.
palavras-chave
QUASI-NEWTON METHODS; MOLECULAR-STRUCTURE; INFRARED-SPECTRA; NITROPRUSSIDE; STATES
categoria
Materials Science
autores
Krylova, S; Xu, WJ; Rocha, J; Kholkin, A
nossos autores
Projectos
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
agradecimentos
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI 10.54499/UIDB/50011/2020) , UIDP/50011/2020 (DOI 10.54499/UIDP/50011/2020) and LA/P/0006/2020 (DOI 10.54499/LA/P/0006/2020) , financed by national funds through the FCT/MCTES (PIDDAC) . W-JX, JR, and AK were supported by the Fundacao para a Ciencia e a Tecnologia (FCT) through the project "PhotoMultiFerro" (PTDC/CTM-CTM/4044) . SK acknowledges the support by the state assignment of the Kirensky Institute of Physics FRC KSC SB RAS. We would like to express our gratitude to Prof. Pierre Cazade for the valuable insights and constructive discussions he has provided.