Electronic structure calculation of Sr2CoWO6 double perovskite using DFT+U

التفاصيل البيبلوغرافية
العنوان: Electronic structure calculation of Sr2CoWO6 double perovskite using DFT+U
المؤلفون: Nisith Das, Rajyavardhan Ray, Golak Mandal, B. K. Singh, A. K. Himanshu, Prabir K. Mukherjee, A. K. Sinha, Dhiraj Jha, Manjit Singh, K. Sreenivas
المصدر: AIP Conference Proceedings.
بيانات النشر: Author(s), 2018.
سنة النشر: 2018
مصطلحات موضوعية: Physics, Condensed matter physics, Band gap, Electronic structure, Synchrotron, law.invention, symbols.namesake, Lattice constant, law, symbols, Condensed Matter::Strongly Correlated Electrons, Density functional theory, Raman spectroscopy, Ground state, Spin-½
الوصف: Using the synchrotron and Raman spectroscopy we measured the lattice parameter and Raman modes of the half-metallic (HM) Sr2CoWO6 (SCoW) synthesied by the solid state reaction technique.. The physical properties of SCoW are studies within the framework of density function theory (DFT) under the generalised gradient approximation (GGA) of Perdew, Bruke, and Ernzerhof both by itself and including a coulomb repulsion via the Hubbard approach or GGA+U. Our results states that Sr2CoWO6 material behaves as insulators for the spin-up orientation and spindown orientation as found for the half metallic systems and at U = 0.06eV the ground state of spin up channel being insulating with spin gap of 2.27eV comparable to the experimental Band gap (BG).Using the synchrotron and Raman spectroscopy we measured the lattice parameter and Raman modes of the half-metallic (HM) Sr2CoWO6 (SCoW) synthesied by the solid state reaction technique.. The physical properties of SCoW are studies within the framework of density function theory (DFT) under the generalised gradient approximation (GGA) of Perdew, Bruke, and Ernzerhof both by itself and including a coulomb repulsion via the Hubbard approach or GGA+U. Our results states that Sr2CoWO6 material behaves as insulators for the spin-up orientation and spindown orientation as found for the half metallic systems and at U = 0.06eV the ground state of spin up channel being insulating with spin gap of 2.27eV comparable to the experimental Band gap (BG).
تدمد: 0094-243X
DOI: 10.1063/1.5029214
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c6f4649fe4b54b37d33a9535525d38f0
https://doi.org/10.1063/1.5029214
رقم الانضمام: edsair.doi...........c6f4649fe4b54b37d33a9535525d38f0
قاعدة البيانات: OpenAIRE
الوصف
تدمد:0094243X
DOI:10.1063/1.5029214