Author: Rosita Diana

0000000000790855

AUTHOR

Rosita Diana

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Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment

2021

FSG acknowledges the CINECA award under the ISCRA initiative (HP10BJO47B) for the availability of high-performance computing resources and support.

Phase transitionisotopic substitutionMaterials sciencePhysics and Astronomy (miscellaneous)FerroelectricityCRYSTAL codeGeneral MathematicsIsotopic substitutionAb initioMathematicsofComputing_GENERAL02 engineering and technologyDielectric010402 general chemistry01 natural sciencesCondensed Matter::Materials SciencePhase (matter)Saddle pointComputer Science (miscellaneous)Vibrational mode symmetryQA1-939IR spectrumBasis setCondensed matter physicslithium niobateDFT-simulation:NATURAL SCIENCES::Physics [Research Subject Categories]Lithium niobate021001 nanoscience & nanotechnologyFerroelectricityferroelectricity0104 chemical sciencesHybrid functionalChemistry (miscellaneous)0210 nano-technologyMathematicsSymmetry

researchProduct

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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  - PE1_6Geometry and global analysis
  - PE1_8Analysis
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  - PE1_11Theoretical aspects of partial differential equations
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  - PE1_14Mathematical statistics
  - PE1_15Generic statistical methodology and modelling
  - PE1_4 Algebraic and complex geometry
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  - PE1_2Algebra
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  - PE10_2Meteorology, atmospheric physics and dynamics
  - PE10_7Physics of earth’s interior, seismology, geodynamics
  - PE10_9Biogeochemistry, biogeochemical cycles, environmental chemistry
  - PE10_8Oceanography (physical, chemical, biological, geological)
  - PE10_1Atmospheric chemistry, atmospheric composition, air pollution
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  - PE10_17Hydrology, hydrogeology, engineering and environmental geology, water and soil pollution
  - PE10_18Cryosphere, dynamics of snow and ice cover, sea ice, permafrosts and ice sheets
  - PE10_20Geohazards
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  - PE10_21Earth system modelling and interactions
  - PE10_14Earth observations from space/remote sensing
  - PE10_11Geochemistry, cosmochemistry, crystal chemistry, isotope geochemistry, thermodynamics
  - PE10_13Physical geography, geomorphology
  - PE10_12Sedimentology, soil science, palaeontology, earth evolution
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  - PE11_4Engineering of polymers and plastics
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  - PE11_6Engineering of carbon materials
  - PE11_7Engineering of metal oxides
  - PE11_8Engineering of alternative established or emergent materials
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  - PE11_12Semi-conducting and magnetic materials engineering
  - PE11_13Metamaterials engineering
  - PE11_14Computational methods for materials engineering
LSLife Sciences
- LS1Molecules of Life: Biological Mechanisms, Structures and Functions
  - LS1_2Biochemistry
  - LS1_1Macromolecular complexes including interactions involving nucleic acids, proteins, lipids and carbohydrates
  - LS1_3DNA and RNA biology
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  - LS1_5Lipid biology
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  - LS1_11Chemical biology
  - LS1_12Protein design
  - LS1_13Early translational research and drug design
  - LS1_14Innovative methods and modelling in molecular, structural and synthetic biology
  - LS1_10Synthetic biology
  - LS1_8Structural biology
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  - LS1_7Molecular biophysics, biomechanics, bioenergetics
- LS2Integrative Biology: from Genes and Genomes to Systems
  - LS2_1Genetics
  - LS2_3Epigenetics
  - LS2_2Gene editing
  - LS2_4Gene regulation
  - LS2_5Genomics
  - LS2_6Metagenomics
  - LS2_7Transcriptomics
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  - LS2_9Metabolomics
  - LS2_10Glycomics/Lipidomics
  - LS2_11Bioinformatics and computational biology
  - LS2_12Biostatistics
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  - LS2_16Innovative methods and modelling in integrative biology
  - LS2_13Systems biology
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  - LS4_1Organ and tissue physiology and pathophysiology
  - LS4_4Endocrinology
  - LS4_3Physiology of ageing
  - LS4_2Comparative physiology
  - LS4_5Non-hormonal mechanisms of inter-organ and tissue communication
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  - LS3_7Mechanobiology of cells, tissues and organs
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  - LS3_2Cell senescence, cell death, autophagy, cell ageing
- LS5Neuroscience and Disorders of the Nervous System
  - LS5_1Neuronal cells
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  - LS5_18Innovative methods and tools for neuroscience
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  - LS5_4Neural stem cells
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- LS9Biotechnology and Biosystems Engineering
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  - LS9_2Applied genetics, gene editing and transgenic organisms
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  - LS9_7Environmental biotechnology and bioengineering
  - LS9_8Applied plant sciences, plant breeding, agroecology and soil biology
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  - LS9_11Biomass production and utilisation, biofuels
  - LS9_12Ecotoxicology, biohazards and biosafety
  - LS9_1Bioengineering for synthetic and chemical biology
SHSocial Sciences and Humanities
- SH2Institutions, Governance and Legal Systems
  - SH2_1Political systems, governance
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  - SH1_5Corporate finance; international finance
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  - SH4_1Cognitive basis of human development, developmental disorders; comparative cognition
  - SH4_2Personality and social cognition; emotion
  - SH4_3Clinical and health psychology
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  - SH4_7Reasoning, decision-making; intelligence
  - SH4_8Language learning and processing (first and second languages)
  - SH4_11Pragmatics, sociolinguistics, linguistic anthropology, discourse analysis
  - SH4_9Theoretical linguistics; computational linguistics
  - SH4_10Language typology; historical linguistics
- SH6The Study of the Human Past
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  - SH6_11Global, transnational, and comparative history
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- SH5Texts and Concepts
  - SH5_4Philology; text and image studies
  - SH5_1Classics, ancient literature
  - SH5_5Palaeography and codicology
  - SH5_3Book studies
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  - SH5_7Philosophy of science, epistemology, logic
  - SH5_8Metaphysics, philosophical anthropology; aesthetics
  - SH5_9Ethics and its applications; social philosophy
  - SH5_10History of philosophy
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  - SH5_2Theory and history of literature, comparative literature
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  - SH7_2Migration
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  - SH7_10GIS, spatial analysis; digital geography
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  - SH8_1Kinship; diversity and identities, gender, interethnic relations
  - SH8_2Religious studies, ritual; symbolic representation
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  - SH8_5History of art and of architecture
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  - SH8_8Visual and performing arts, screen, arts-based research
  - SH8_9Digital approaches to anthropology, cultural studies and art