Polaron

15 null terms

Cathode
noun
The electrode from which a conventional current leaves a polarized electrical device
Example: Layered LixMPO4 ( M =Fe, Mn, Co, Ni) olivine phosphate materials are of interest as possible cathode material in rechargeable Li-ion batteries. [3] Maxisch T., Zhou F., Ceder G. Ab initio study of the migration of small polarons in olivine Li x FePO 4 and their association with lithium ions and vacancies //Physical review B. – 2006. – Т. 73. – №. 10. – С. 104301.
en: катод
Cobalt
noun
a chemical element with the symbol Co and atomic number 27
Example: In this work, we use density functional theory to model the electronic structure and to explore the likely electron-conduction mechanism in three promising cathodes (manganese, iron, and cobalt hexacyanoferrate) in each of three oxidation states. [2] Hurlbutt K. et al. Electronic structure and electron-transport properties of three metal hexacyanoferrates //Chemistry of Materials. – 2021. – Т. 33. – №. 17. – С. 7067-7074.
en: Кобальт
DFT
abr. noun
Density functional theory - a computational quantum mechanical modelling method used in to investigate the electronic/nuclear structure of many-body systems, in particular atoms, molecules, and the condensed phases.
Example: Previous theoretical work has shown that the standard local density approximation (LDA) and generalized gradient approximation (GGA) to DFT are generally insufficient to treat electron correlation in the localized d states in transition metal oxides and tend to lead to an overdelocalization of the d electrons. [1]S. P. Ong, V. L. Chevrier, and G. Ceder, “Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory,” Physical Review B, vol. 83, no. 7, Feb. 2011, doi: 10.1103/physrevb.83.075112. ‌
Electronic conduction
adj. + noun
The movement of electrically charged particles through a transmission medium
Example: Electronic conduction in the structurally similar LiMnPO4 is likely to be via a similar mechanism. [1] Ong S. P., Chevrier V. L., Ceder G. Comparison of small polaron migration and phase separation in olivine LiMnPO 4 and LiFePO 4 using hybrid density functional theory //Physical Review B. – 2011. – Т. 83. – №. 7. – С. 075112.
en: электронная проводимость
GGA
abr. noun
Generalized gradient approximation - approach which is used in DFT calculations.
Example: Previous theoretical work has shown that the standard local density approximation (LDA) and generalized gradient approximation (GGA) to DFT are generally insufficient to treat electron correlation in the localized d states in transition metal oxides and tend to lead to an overdelocalization of the d electrons. [1]S. P. Ong, V. L. Chevrier, and G. Ceder, “Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory,” Physical Review B, vol. 83, no. 7, Feb. 2011, doi: 10.1103/physrevb.83.075112. ‌
HSE06
abr. noun
Heyd-Scuseria-Ernzerhof (HSE06) functional - approach which is used in DFT calculations.
Example: In this work, we investigated the polaron migration and phase separation in LiMnPO4 and LiFePO4 using hybrid density functional theory (DFT) based on the Heyd-Scuseria-Ernzerhof (HSE06) functional. [1]S. P. Ong, V. L. Chevrier, and G. Ceder, “Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory,” Physical Review B, vol. 83, no. 7, Feb. 2011, doi: 10.1103/physrevb.83.075112. ‌
Iron
noun
a chemical element with symbol Fe (from Latin: ferrum) and atomic number 26
Example: In this work, we use density functional theory to model the electronic structure and to explore the likely electron-conduction mechanism in three promising cathodes (manganese, iron, and cobalt hexacyanoferrate) in each of three oxidation states. [2] Hurlbutt K. et al. Electronic structure and electron-transport properties of three metal hexacyanoferrates //Chemistry of Materials. – 2021. – Т. 33. – №. 17. – С. 7067-7074.
en: железо
LDA
abr. noun
Local density approximation - approach which is used in DFT calculations.
Example: Previous theoretical work has shown that the standard local density approximation (LDA) and generalized gradient approximation (GGA) to DFT are generally insufficient to treat electron correlation in the localized d states in transition metal oxides and tend to lead to an overdelocalization of the d electrons. [1]S. P. Ong, V. L. Chevrier, and G. Ceder, “Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory,” Physical Review B, vol. 83, no. 7, Feb. 2011, doi: 10.1103/physrevb.83.075112. ‌
Manganese
noun
a chemical element with the symbol Mn and atomic number 25
Example: In this work, we use density functional theory to model the electronic structure and to explore the likely electron-conduction mechanism in three promising cathodes (manganese, iron, and cobalt hexacyanoferrate) in each of three oxidation states. [2] Hurlbutt K. et al. Electronic structure and electron-transport properties of three metal hexacyanoferrates //Chemistry of Materials. – 2021. – Т. 33. – №. 17. – С. 7067-7074.
en: марганец
Polaron
noun
quasiparticle which consist of charge carrier and its self-induced lattice distortions
Example: One of the fundamental concepts of polaron hopping is that the electronic carrier cannot transfer unless a certain amount of distortion is transferred. [3] Maxisch T., Zhou F., Ceder G. Ab initio study of the migration of small polarons in olivine Li x FePO 4 and their association with lithium ions and vacancies //Physical review B. – 2006. – Т. 73. – №. 10. – С. 104301.
en: полярон
polaron
Potassium
noun
the chemical element with the symbol K (from Neo-Latin kalium) and atomic number 19
Example: Metal hexacyanometallates, or Prussian blue analogs(PBAs), are active materials in important electrochemical technologies, including next-generation sodium- and potassium ion batteries. [2] Hurlbutt K. et al. Electronic structure and electron-transport properties of three metal hexacyanoferrates //Chemistry of Materials. – 2021. – Т. 33. – №. 17. – С. 7067-7074.
en: калий
Sodium
noun
a chemical element with the symbol Na (from Latin natrium) and atomic number 11
Example: Metal hexacyanometallates, or Prussian blue analogs(PBAs), are active materials in important electrochemical technologies, including next-generation sodium- and potassium ion batteries. [2] Hurlbutt K. et al. Electronic structure and electron-transport properties of three metal hexacyanoferrates //Chemistry of Materials. – 2021. – Т. 33. – №. 17. – С. 7067-7074.
en: натрий
Spin
noun
The total angular momentum, or intrinsic angular momentum, of a body
Example: First, we demonstrate that hybrid functionals reliably reproduce experimentally observed spin configurations and geometric phase changes. [2] Hurlbutt K. et al. Electronic structure and electron-transport properties of three metal hexacyanoferrates //Chemistry of Materials. – 2021. – Т. 33. – №. 17. – С. 7067-7074.
en: спин
Transition metal
adj. + noun
Elements (mostly metals) with partially filled d orbitals
Example: Previous theoretical work has shown that the standard local density approximation (LDA) and generalized gradient approximation (GGA) to DFT are generally insufficient to treat electron correlation in the localized d states in transition metal oxides and tend to lead to an overdelocalization of the d electrons. [1] Ong S. P., Chevrier V. L., Ceder G. Comparison of small polaron migration and phase separation in olivine LiMnPO 4 and LiFePO 4 using hybrid density functional theory //Physical Review B. – 2011. – Т. 83. – №. 7. – С. 075112.
en: переходный метал
VASP
abr. noun
Vienna Ab initio Simulation Package - package for performing ab initio quantum mechanical calculations