PUBLICACIÓN

First-principles study of neutral defects in Fe-doped cubic barium titanate

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Melendez J.J.; Zulueta Y.A.; Leyet Y.

2015 CERAMICS INTERNATIONAL

Ceramics and Composites (Q1), Electronic, Optical and Magnetic Materials (Q1), Materials Chemistry (Q1), Process Chemistry and Technology (Q1), Surfaces, Coatings and Films (Q1)

JCR: 2.758

SJR: 0.823

CITAS

24

DOI

10.1016/j.ceramint.2014.09.104

EID

2-s2.0-84923044042

ISSN

0272-8842

BIBTEX

@article{Meléndez2015,title = {First-principles study of neutral defects in Fe-doped cubic barium titanate},journal = {Ceramics International},year = {2015},volume = {41},number = {1},pages = {1647-1656},author = {Mel{\'e}ndez, J.J. and Zulueta, Y.A. and Leyet, Y.}}

AUTORES DE LA UEX

Juan José Meléndez Martínez

OTRAS PUBLICACIONES DE INTERÉS

Creep Of Al2o3 Containing A Small Volume Fraction Of Sic-Whiskers
Microscopic Fluctuations In The Spreading Fronts Of Circular Wetting Liquid Droplets
Erratum: Large-Scale Kinetic Roughening Behavior Of Coffee-Ring Fronts [Phys. Rev. E 106, 044801 (2022)
Microscopic Fluctuations In The Spreading Fronts Of Circular Wetting Liquid Droplets
Erratum: Large-Scale Kinetic Roughening Behavior Of Coffee-Ring Fronts [Phys. Rev. E 106, 044801 (2022)
Exploring Epitaxial Structures For Electrically Pumped Perovskite Lasers: A Study Of Cspb(Br,i)3 Based On The Ab Initio Bethe–salpeter Equation
Erratum: Large-Scale Kinetic Roughening Behavior Of Coffee-Ring Fronts [Phys. Rev. E 106, 044801 (2022)
Exploring Epitaxial Structures For Electrically Pumped Perovskite Lasers: A Study Of Cspb(Br,i)3 Based On The Ab Initio Bethe–salpeter Equation
Universal Interface Fluctuations In The Contact Process
Exploring Epitaxial Structures For Electrically Pumped Perovskite Lasers: A Study Of Cspb(Br,i)3 Based On The Ab Initio Bethe–salpeter Equation
Universal Interface Fluctuations In The Contact Process
Role Of Inorganic Cations In The Excitonic Properties Of Lead Halide Perovskites
Universal Interface Fluctuations In The Contact Process
Role Of Inorganic Cations In The Excitonic Properties Of Lead Halide Perovskites
Large-Scale Kinetic Roughening Behavior Of Coffee-Ring Fronts
Role Of Inorganic Cations In The Excitonic Properties Of Lead Halide Perovskites
Large-Scale Kinetic Roughening Behavior Of Coffee-Ring Fronts
Spreading Fronts Of Wetting Liquid Droplets: Microscopic Simulations And Universal Fluctuations
Large-Scale Kinetic Roughening Behavior Of Coffee-Ring Fronts
Spreading Fronts Of Wetting Liquid Droplets: Microscopic Simulations And Universal Fluctuations
Polarization-Dependent Excitons And Plasmon Activity In Nodal-Line Semimetal Zrsis
Spreading Fronts Of Wetting Liquid Droplets: Microscopic Simulations And Universal Fluctuations
Polarization-Dependent Excitons And Plasmon Activity In Nodal-Line Semimetal Zrsis
Estructura De Los Sólidos: Cristalografía, Difracción Y Defectos
Polarization-Dependent Excitons And Plasmon Activity In Nodal-Line Semimetal Zrsis
Estructura De Los Sólidos: Cristalografía, Difracción Y Defectos
Effect Of External Electric Field On Diffusivity And Flash Sintering Of 8ysz: A Molecular Dynamics Study
Estructura De Los Sólidos: Cristalografía, Difracción Y Defectos
Effect Of External Electric Field On Diffusivity And Flash Sintering Of 8ysz: A Molecular Dynamics Study
Investigating Charge Carrier Scattering Processes In Anisotropic Semiconductors Through First-Principles Calculations: The Case Of P-Type Snse
Effect Of External Electric Field On Diffusivity And Flash Sintering Of 8ysz: A Molecular Dynamics Study
Investigating Charge Carrier Scattering Processes In Anisotropic Semiconductors Through First-Principles Calculations: The Case Of P-Type Snse
High-Performance N-Type Snse Thermoelectric Polycrystal Prepared By Arc-Melting
Investigating Charge Carrier Scattering Processes In Anisotropic Semiconductors Through First-Principles Calculations: The Case Of P-Type Snse
High-Performance N-Type Snse Thermoelectric Polycrystal Prepared By Arc-Melting
Kardar-Parisi-Zhang Universality Class For The Critical Dynamics Of Reaction-Diffusion Fronts
High-Performance N-Type Snse Thermoelectric Polycrystal Prepared By Arc-Melting
Kardar-Parisi-Zhang Universality Class For The Critical Dynamics Of Reaction-Diffusion Fronts
Evidence Of Nanostructuring And Reduced Thermal Conductivity In N-Type Sb-Alloyed Snse Thermoelectric Polycrystals
Kardar-Parisi-Zhang Universality Class For The Critical Dynamics Of Reaction-Diffusion Fronts
Evidence Of Nanostructuring And Reduced Thermal Conductivity In N-Type Sb-Alloyed Snse Thermoelectric Polycrystals
Análisis Actualizado De Los Indicadores Del Proceso Académico En El Grado En Física De La Universidad De Extremadura
Evidence Of Nanostructuring And Reduced Thermal Conductivity In N-Type Sb-Alloyed Snse Thermoelectric Polycrystals
Análisis Actualizado De Los Indicadores Del Proceso Académico En El Grado En Física De La Universidad De Extremadura
Quasiparticle Bands And Optical Properties Of Snse From An Ab Initio Approach
Análisis Actualizado De Los Indicadores Del Proceso Académico En El Grado En Física De La Universidad De Extremadura
Quasiparticle Bands And Optical Properties Of Snse From An Ab Initio Approach
Zt Factors In Ag- And Na-Doped Snse: Chemical Potentials, Relaxation Times And Predictions For Other Dopant Species
Quasiparticle Bands And Optical Properties Of Snse From An Ab Initio Approach
Zt Factors In Ag- And Na-Doped Snse: Chemical Potentials, Relaxation Times And Predictions For Other Dopant Species
Chronology Of Regional Lymph Node Metastases In Cutaneous Melanoma: A Model Based On Mitotic Rate
Zt Factors In Ag- And Na-Doped Snse: Chemical Potentials, Relaxation Times And Predictions For Other Dopant Species
Chronology Of Regional Lymph Node Metastases In Cutaneous Melanoma: A Model Based On Mitotic Rate
Breathing Bands Due To Molecular Order In Ch3nh3pbi3
Chronology Of Regional Lymph Node Metastases In Cutaneous Melanoma: A Model Based On Mitotic Rate
Breathing Bands Due To Molecular Order In Ch3nh3pbi3
Variation Of The Zt Factor Of Snse With Doping: A First-Principles Study
Breathing Bands Due To Molecular Order In Ch3nh3pbi3
Variation Of The Zt Factor Of Snse With Doping: A First-Principles Study
Ultralow And Anisotropic Thermal Conductivity In Semiconductor As2se3
Variation Of The Zt Factor Of Snse With Doping: A First-Principles Study
Ultralow And Anisotropic Thermal Conductivity In Semiconductor As2se3
Effect Of Graphene Substrate On The Spectroscopic Properties Of Photovoltaic Molecules: Role Of The In-Plane And Out-Of-Plane Π-Bonds
Ultralow And Anisotropic Thermal Conductivity In Semiconductor As2se3
Effect Of Graphene Substrate On The Spectroscopic Properties Of Photovoltaic Molecules: Role Of The In-Plane And Out-Of-Plane Π-Bonds
Insights Into The Thermoelectric Properties Of Snse From: Ab Initio Calculations
Effect Of Graphene Substrate On The Spectroscopic Properties Of Photovoltaic Molecules: Role Of The In-Plane And Out-Of-Plane Π-Bonds
Insights Into The Thermoelectric Properties Of Snse From: Ab Initio Calculations
Numerical Matrix Method For Quantum Periodic Potentials
Insights Into The Thermoelectric Properties Of Snse From: Ab Initio Calculations
Numerical Matrix Method For Quantum Periodic Potentials
In2o3 Doped With Hydrogen: Electronic Structure And Optical Properties From The Pseudopotential Self-Interaction Corrected Density Functional Theory And The Random Phase Approximation
Numerical Matrix Method For Quantum Periodic Potentials
In2o3 Doped With Hydrogen: Electronic Structure And Optical Properties From The Pseudopotential Self-Interaction Corrected Density Functional Theory And The Random Phase Approximation
Can Erbium Dopant Occupy Both Cation Sites In Cubic Barium Titanate Via A Mechanism Different Than Self-Compensation?
In2o3 Doped With Hydrogen: Electronic Structure And Optical Properties From The Pseudopotential Self-Interaction Corrected Density Functional Theory And The Random Phase Approximation
Can Erbium Dopant Occupy Both Cation Sites In Cubic Barium Titanate Via A Mechanism Different Than Self-Compensation?
Yttrium Segregation And Oxygen Diffusion Along High-Symmetry Grain Boundaries In Ysz
Can Erbium Dopant Occupy Both Cation Sites In Cubic Barium Titanate Via A Mechanism Different Than Self-Compensation?
Yttrium Segregation And Oxygen Diffusion Along High-Symmetry Grain Boundaries In Ysz
First-Principles Study Of Neutral Defects In Fe-Doped Cubic Barium Titanate
Yttrium Segregation And Oxygen Diffusion Along High-Symmetry Grain Boundaries In Ysz
First-Principles Study Of Neutral Defects In Fe-Doped Cubic Barium Titanate
Comment On Density Functional Theory Investigation Of Site Predilection Of Fe Substitution In Barium Titanate
First-Principles Study Of Neutral Defects In Fe-Doped Cubic Barium Titanate
Comment On Density Functional Theory Investigation Of Site Predilection Of Fe Substitution In Barium Titanate
Segregation To The Grain Boundaries In Ysz Bicrystals: A Molecular Dynamics Study
Comment On Density Functional Theory Investigation Of Site Predilection Of Fe Substitution In Barium Titanate
Segregation To The Grain Boundaries In Ysz Bicrystals: A Molecular Dynamics Study
A Molecular Dynamics Study Of Grain Boundaries In Ysz: Structure, Energetics And Diffusion Of Oxygen
Segregation To The Grain Boundaries In Ysz Bicrystals: A Molecular Dynamics Study
A Molecular Dynamics Study Of Grain Boundaries In Ysz: Structure, Energetics And Diffusion Of Oxygen
Chronology Of Metastasis In Cutaneous Melanoma: Growth Rate Model
A Molecular Dynamics Study Of Grain Boundaries In Ysz: Structure, Energetics And Diffusion Of Oxygen
Chronology Of Metastasis In Cutaneous Melanoma: Growth Rate Model
Segregation-Induced Grain-Boundary Electrical Potential In Ionic Oxide Materials: Simulation Approaches And Pending Challenges
Chronology Of Metastasis In Cutaneous Melanoma: Growth Rate Model
Segregation-Induced Grain-Boundary Electrical Potential In Ionic Oxide Materials: Simulation Approaches And Pending Challenges
Cation Diffusion In Yttria-Zirconia By Molecular Dynamics
Segregation-Induced Grain-Boundary Electrical Potential In Ionic Oxide Materials: Simulation Approaches And Pending Challenges
Cation Diffusion In Yttria-Zirconia By Molecular Dynamics
Strength Of Aluminium Titanate/mullite Composites Containing Thermal Stabilizers
Cation Diffusion In Yttria-Zirconia By Molecular Dynamics
Strength Of Aluminium Titanate/mullite Composites Containing Thermal Stabilizers
Erratum: Segregation-Induced Grain Boundary Electrical Potential In Ionic Oxide Materials: A First Principles Model (Acta Materialia (2010) 58 (6404-6410))
Strength Of Aluminium Titanate/mullite Composites Containing Thermal Stabilizers
Erratum: Segregation-Induced Grain Boundary Electrical Potential In Ionic Oxide Materials: A First Principles Model (Acta Materialia (2010) 58 (6404-6410))
Segregation-Induced Grain Boundary Electrical Potential In Ionic Oxide Materials: A First Principles Model
Erratum: Segregation-Induced Grain Boundary Electrical Potential In Ionic Oxide Materials: A First Principles Model (Acta Materialia (2010) 58 (6404-6410))
Segregation-Induced Grain Boundary Electrical Potential In Ionic Oxide Materials: A First Principles Model
Application Of The Charge Flipping Algorithm To The Ab Initio Structure Determination Of Disordered Zncl2(Bztz)2 [Bztz = N-(5,6-Dihydro-4h-1,3-Thiazin-2-Yl)-2-Aminobenzimidazole]
Segregation-Induced Grain Boundary Electrical Potential In Ionic Oxide Materials: A First Principles Model
Application Of The Charge Flipping Algorithm To The Ab Initio Structure Determination Of Disordered Zncl2(Bztz)2 [Bztz = N-(5,6-Dihydro-4h-1,3-Thiazin-2-Yl)-2-Aminobenzimidazole]
Fabricación De Una Célula De Medidas Eléctricas Para Materiales Cerámicos
Application Of The Charge Flipping Algorithm To The Ab Initio Structure Determination Of Disordered Zncl2(Bztz)2 [Bztz = N-(5,6-Dihydro-4h-1,3-Thiazin-2-Yl)-2-Aminobenzimidazole]
Fabricación De Una Célula De Medidas Eléctricas Para Materiales Cerámicos
Crystal Structure Of [Nbu4]2[Pd2{C4(Coome)4}2(Μ-Oh)2] Determined Ab Initio By Charge Flipping
Fabricación De Una Célula De Medidas Eléctricas Para Materiales Cerámicos
Crystal Structure Of [Nbu4]2[Pd2{C4(Coome)4}2(Μ-Oh)2] Determined Ab Initio By Charge Flipping
Contact Fatigue Of Silicon
Crystal Structure Of [Nbu4]2[Pd2{C4(Coome)4}2(Μ-Oh)2] Determined Ab Initio By Charge Flipping
Contact Fatigue Of Silicon
Contact Properties Of Yttria Partially Stabilized Zirconia Up To 1000°c
Contact Fatigue Of Silicon
Contact Properties Of Yttria Partially Stabilized Zirconia Up To 1000°c
Role Of Indenter Material And Size In Veneer Failure Of Brittle Layer Structures
Contact Properties Of Yttria Partially Stabilized Zirconia Up To 1000°c
Role Of Indenter Material And Size In Veneer Failure Of Brittle Layer Structures
Temperature Dependence Of Mechanical Properties Of Alumina Up To The Onset Of Creep
Role Of Indenter Material And Size In Veneer Failure Of Brittle Layer Structures
Temperature Dependence Of Mechanical Properties Of Alumina Up To The Onset Of Creep
Design Maps For Failure Of All-Ceramic Layer Structures In Concentrated Cyclic Loading
Temperature Dependence Of Mechanical Properties Of Alumina Up To The Onset Of Creep
Design Maps For Failure Of All-Ceramic Layer Structures In Concentrated Cyclic Loading
Application Of Hertzian Tests To Measure Stress-Strain Characteristics Of Ceramics At Elevated Temperatures
Design Maps For Failure Of All-Ceramic Layer Structures In Concentrated Cyclic Loading
Application Of Hertzian Tests To Measure Stress-Strain Characteristics Of Ceramics At Elevated Temperatures
Creep And Microstructural Evolution At High Temperature Of Liquid-Phase-Sintered Silicon Carbide
Application Of Hertzian Tests To Measure Stress-Strain Characteristics Of Ceramics At Elevated Temperatures
Creep And Microstructural Evolution At High Temperature Of Liquid-Phase-Sintered Silicon Carbide
Bulk Silicon Is Susceptible To Fatigue
Creep And Microstructural Evolution At High Temperature Of Liquid-Phase-Sintered Silicon Carbide
Bulk Silicon Is Susceptible To Fatigue
Microwave Sintering Of Nanocrystalline Ytzp (3 Mol%)
Bulk Silicon Is Susceptible To Fatigue
Microwave Sintering Of Nanocrystalline Ytzp (3 Mol%)
Propiedades Mecánicas De Cerámicos A Termperaturas Intermedias
Microwave Sintering Of Nanocrystalline Ytzp (3 Mol%)
Propiedades Mecánicas De Cerámicos A Termperaturas Intermedias
Synthesis, Molecular Characterization By Infrared Spectroscopy, And Crystal Structure Determination By X-Ray Powder Diffractometry Of [Zncl 2(Tdtz)] [Tdtz = 2-(3,4-Dichlorophenyl)imino-N-(2-Thiazin-2-Yl) Thiazolidine]
Propiedades Mecánicas De Cerámicos A Termperaturas Intermedias
Synthesis, Molecular Characterization By Infrared Spectroscopy, And Crystal Structure Determination By X-Ray Powder Diffractometry Of [Zncl 2(Tdtz)] [Tdtz = 2-(3,4-Dichlorophenyl)imino-N-(2-Thiazin-2-Yl) Thiazolidine]
Success Of The Z-Matrix Representation In Monte-Carlo Structural Determination Of Stimulant Drugs (Caffeine And Nicotine) From Their X-Ray Powder Diffraction Pattern
Synthesis, Molecular Characterization By Infrared Spectroscopy, And Crystal Structure Determination By X-Ray Powder Diffractometry Of [Zncl 2(Tdtz)] [Tdtz = 2-(3,4-Dichlorophenyl)imino-N-(2-Thiazin-2-Yl) Thiazolidine]
Success Of The Z-Matrix Representation In Monte-Carlo Structural Determination Of Stimulant Drugs (Caffeine And Nicotine) From Their X-Ray Powder Diffraction Pattern
Plastic Deformation Mechanisms In Ceramic Polycrystals With Secondary Glassy Phases
Success Of The Z-Matrix Representation In Monte-Carlo Structural Determination Of Stimulant Drugs (Caffeine And Nicotine) From Their X-Ray Powder Diffraction Pattern
Plastic Deformation Mechanisms In Ceramic Polycrystals With Secondary Glassy Phases
Cavitation During Creep Of Si3n4 Polycrystals
Plastic Deformation Mechanisms In Ceramic Polycrystals With Secondary Glassy Phases
Cavitation During Creep Of Si3n4 Polycrystals
Structure Determination Of Nitrato-Κo-Bis[2-(2-Pyridyl-Κn) Amino-5,6-Dihydro-4h-1,3-Thiazine-Κn]copper(Ii) Nitrate Via Molecular Modelling Coupled With X-Ray Powder Diffractometry
Cavitation During Creep Of Si3n4 Polycrystals
Structure Determination Of Nitrato-Κo-Bis[2-(2-Pyridyl-Κn) Amino-5,6-Dihydro-4h-1,3-Thiazine-Κn]copper(Ii) Nitrate Via Molecular Modelling Coupled With X-Ray Powder Diffractometry
Creep Mechanism Of Gas-Pressure-Sintered Silicon Nitride Polycrystals Ii. Deformation Mechanism
Structure Determination Of Nitrato-Κo-Bis[2-(2-Pyridyl-Κn) Amino-5,6-Dihydro-4h-1,3-Thiazine-Κn]copper(Ii) Nitrate Via Molecular Modelling Coupled With X-Ray Powder Diffractometry
Creep Mechanism Of Gas-Pressure-Sintered Silicon Nitride Polycrystals Ii. Deformation Mechanism
Creep Mechanism Of Gas-Pressure-Sintered Silicon Nitride Polycrystals I. Macroscopic And Microscopic Experimental Study
Creep Mechanism Of Gas-Pressure-Sintered Silicon Nitride Polycrystals Ii. Deformation Mechanism
Creep Mechanism Of Gas-Pressure-Sintered Silicon Nitride Polycrystals I. Macroscopic And Microscopic Experimental Study
A Critical Analysis And A Recent Improvement Of The Two-Dimensional Model For Solution-Precipitation Creep: Application To Silicon Nitride Ceramics
Creep Mechanism Of Gas-Pressure-Sintered Silicon Nitride Polycrystals I. Macroscopic And Microscopic Experimental Study
A Critical Analysis And A Recent Improvement Of The Two-Dimensional Model For Solution-Precipitation Creep: Application To Silicon Nitride Ceramics
Creep Of Silicon Nitride
A Critical Analysis And A Recent Improvement Of The Two-Dimensional Model For Solution-Precipitation Creep: Application To Silicon Nitride Ceramics
Creep Of Silicon Nitride
Characterisation And High Temperature Mechanical Properties Of Zirconium Boride-Based Materials
Creep Of Silicon Nitride
Characterisation And High Temperature Mechanical Properties Of Zirconium Boride-Based Materials
Creep Behaviour Of Two Sintered Silicon Nitride Ceramics
Characterisation And High Temperature Mechanical Properties Of Zirconium Boride-Based Materials
Creep Behaviour Of Two Sintered Silicon Nitride Ceramics
Compressive Creep Of Mullite Containing Y2o3
Creep Behaviour Of Two Sintered Silicon Nitride Ceramics
Compressive Creep Of Mullite Containing Y2o3
High Temperature Mechanical Behavior Of Silicon Nitride Ceramics
Compressive Creep Of Mullite Containing Y2o3
High Temperature Mechanical Behavior Of Silicon Nitride Ceramics
Plastic Deformation Of Mullite/yttria Composites
High Temperature Mechanical Behavior Of Silicon Nitride Ceramics
Plastic Deformation Of Mullite/yttria Composites
Grain-Size Effect On Compressive Creep Of Silicon-Carbide-Whisker-Reinforced Aluminum Oxide
Plastic Deformation Of Mullite/yttria Composites
Grain-Size Effect On Compressive Creep Of Silicon-Carbide-Whisker-Reinforced Aluminum Oxide
High Temperature Mechanical Behaviour Of Silicon Nitride Ceramics
Grain-Size Effect On Compressive Creep Of Silicon-Carbide-Whisker-Reinforced Aluminum Oxide
High Temperature Mechanical Behaviour Of Silicon Nitride Ceramics
High Temperature Mechanical Behavior Of Aluminium Titanate-Mullite Composites
High Temperature Mechanical Behaviour Of Silicon Nitride Ceramics
High Temperature Mechanical Behavior Of Aluminium Titanate-Mullite Composites
Compressive Creep Of Polycrystalline Zrsio4
High Temperature Mechanical Behavior Of Aluminium Titanate-Mullite Composites
Compressive Creep Of Polycrystalline Zrsio4
Creep Of Al2o3 Containing A Small Volume Fraction Of Sic-Whiskers
Compressive Creep Of Polycrystalline Zrsio4
Creep Of Al2o3 Containing A Small Volume Fraction Of Sic-Whiskers
Microscopic Fluctuations In The Spreading Fronts Of Circular Wetting Liquid Droplets
WEB ACCESIBLE