Ideāla un defektīva svina cirkonāta atomāra un elektroniskā struktūra: aprēķini no pirmajiem principiem

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Ideāla un defektīva svina cirkonāta atomāra un elektroniskā struktūra: aprēķini no pirmajiem principiem

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Aprēķini no pirmajiem principiem ir viena no plašāk izmantojamām metodēm atšķirīgu materiālu teorētiskiem pētījumiem. Šajā darbā CRYSTAL programma tika izmantota, lai izpildītu aprēķinus no pirmajiem principiem. Šī programma izmanto kvantu ķīmijas metodes, kuras ir bāzētas uz Hartrī-Foka un blīvuma funkcionāļa teorijas metodēm. Šajā darbā ideāla un defekta saturoša (F-centru) svina cirkonāta (PZO) atomāras un elektroniskās struktūras apjomā un (001) virsmā tika aprēķinātas. Iegūti rezultāti ir salīdzināti ar stroncija titanāta (STO) un svina titanāta (PTO) aprēķiniem. Teorētisko aprēķinu rezultāti, kuri ir iegūti ar CRYSTAL programmas palīdzību, ir kvalitatīvā saskaņā ar zināmajiem eksperimentālajiem rezultātiem.

year	journal	country	edition	language
2007-01-01

https://dspace.lu.lv/dspace/handle/7/21775

PEPhysical Sciences and Engineering
- PE2Fundamental Constituents of Matter
  - PE2_1Theory of fundamental interactions
  - PE2_2 Phenomenology of fundamental interactions
  - PE2_3Experimental particle physics with accelerators
  - PE2_4Experimental particle physics without accelerators
  - PE2_6Nuclear, hadron and heavy ion physics
  - PE2_8Gas and plasma physics
  - PE2_5Classical and quantum physics of gravitational interactions
  - PE2_7Nuclear and particle astrophysics
  - PE2_9 Electromagnetism
  - PE2_10Atomic, molecular physics
  - PE2_11Ultra-cold atoms and molecules
  - PE2_18Equilibrium and non-equilibrium statistical mechanics: steady states and dynamics
  - PE2_14Lasers, ultra-short lasers and laser physics
  - PE2_17Metrology and measurement
  - PE2_16Non-linear physics
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- PE1Mathematics
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  - PE10_18Cryosphere, dynamics of snow and ice cover, sea ice, permafrosts and ice sheets
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  - PE10_21Earth system modelling and interactions
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  - PE11_1Engineering of biomaterials, biomimetic, bioinspired and bio-enabled materials
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  - PE11_6Engineering of carbon materials
  - PE11_7Engineering of metal oxides
  - PE11_8Engineering of alternative established or emergent materials
  - PE11_9Nanomaterials engineering, e.g. nanoparticles, nanoporous materials, 1D & 2D nanomaterials
  - PE11_10Soft materials engineering, e.g. gels, foams, colloids
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LSLife Sciences
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- LS4Physiology in Health, Disease and Ageing
  - LS4_1Organ and tissue physiology and pathophysiology
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  - LS4_2Comparative physiology
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  - LS4_13Other non-communicable diseases (except disorders of the nervous system and immunity-related diseases)
- LS3Cell Biology, Development, Stem Cells and Regeneration
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  - LS3_5Cell signalling and signal transduction, exosome biology
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  - LS3_7Mechanobiology of cells, tissues and organs
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  - LS3_9Cell differentiation, formation of tissues and organs
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  - LS3_1Cell cycle, cell division and growth
  - LS3_2Cell senescence, cell death, autophagy, cell ageing
- LS5Neuroscience and Disorders of the Nervous System
  - LS5_1Neuronal cells
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  - LS5_17Imaging in neuroscience
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  - LS5_4Neural stem cells
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SHSocial Sciences and Humanities
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