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Journal of Alloys and Compounds, ISSN 0925-8388, 08/2017, Volume 714, pp. 553 - 559
Density Functional Theory calculations were performed to design a new Lead-Free SnZr0.50 Ti0.50 O3 (SZT) ceramics. The structural, electronic and dielectric... 
Ferroelectricity | DFT/PBE0 | Lead-free | order-disorder
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 08/2017, Volume 714, p. 553
Density Functional Theory calculations were performed to design a new Lead-Free SnZr.sub.0.50 Ti.sub.0.50 O.sub.3 (SZT) ceramics. The structural, electronic... 
Density functionals | Electrical conductivity | Dielectrics | Specific gravity | Optical properties | Analysis
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 11/2015, Volume 394, p. 463
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 10/2015, Volume 391, p. 166
Antiferromagnetic Mn.sub.3O.sub.4 in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default HF... 
Analysis | Density functionals | Spinel group | Ferromagnetism | Magnetic properties
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 05/2018, Volume 453, p. 262
Precisely controlling the different aspects of the morphology and magnetic properties of metal oxides are fundamental to materials design. A theoretical... 
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 04/2019, Volume 475, pp. 544 - 549
•ATiO3 (A = Mn, Fe, Ni) surfaces were investigated from DFT calculations.•The relation between morphology for these materials and magnetism is... 
ATiO3 | DFT | Morphology | Magnetism | Spin density | Surface energy | Multiferroic | Wulff’s construction | ATiO | Wulff's construction | Multiferroic materials | Density functional theory | Iron | Nickel | Magnetic materials | Charge transfer | Surface structure | Magnetic properties | Manganese
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 45, pp. 28382 - 28392
In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni),... 
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 10/2015, Volume 391, pp. 166 - 171
Antiferromagnetic Mn3O4 in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default HF exchange... 
Coupling constants | Hybrid functionals | DFT | PHYSICS, CONDENSED MATTER | ENERGY | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | CRYSTAL | EXCHANGE | ELECTRONIC-STRUCTURE
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 11/2015, Volume 394, pp. 463 - 469
First-principles calculations were performed in the framework of Density Functional Theory (DFT) within hybrid functional (B3LYP) to study the electronic... 
Semiconductor | DFT | Spintronic | Ilmenite | Half-metallicity
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 08/2017, Volume 714, pp. 553 - 559
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 04/2015, Volume 391, pp. 166 - 171
Abstract Antiferromagnetic Mn 3 O 4 in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default... 
Coupling constants | Hybrid functionals | DFT
Journal Article
Ceramics International, ISSN 0272-8842, 01/2012, Volume 38, Issue 1, p. 847
This study involves the production of a yellow ceramic pigment and examines the influence of the addition of Ce.sub.2O.sub.3 to a TiO.sub.2-MoO.sub.3 matrix... 
Journal Article
Applied Surface Science, ISSN 0169-4332, 04/2020, Volume 509, p. 145321
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 05/2018, Volume 453, pp. 262 - 267
[Display omitted] •A facile approach combining Wulff theorem and spin analysis have been proposed.•Ferromagnetic (1 0 0) and (1 1 1) surfaces are mandatory for... 
Wulff construction | Spin density | Magnetism | Morphology | Surface energy | Co3O4 | Co | O | PHYSICS, CONDENSED MATTER | PHOTOCATALYTIC PROPERTIES | PHOTOLUMINESCENCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOCRYSTALS | LITHIUM STORAGE | HYDROTHERMAL SYNTHESIS | NANOPARTICLES | SHAPE | HOLLOW SPHERES | CRYSTALS | FERROMAGNETISM
Journal Article
IOP Conference Series: Materials Science and Engineering, ISSN 1757-8981, 11/2015, Volume 97, Issue 1
The doping process is a technique widely used for improving the properties of semiconductors. Through insertion of doping controlled amount is possible change... 
Electronic devices | Semiconductors | Optical properties | Doping | Insertion | Electronics | Zinc oxide | Lattice parameters
Conference Proceeding
Ceramics International, ISSN 0272-8842, 05/2020, Volume 46, Issue 7, pp. 9446 - 9454
Semiconductor based photocatalysis attracts wide attention because of its ability to directly utilize solar energy to degrade pollutants and convert energy,... 
DFT | Methylene blue dye | n-ZnO/p-CuO heterostructure | Photocatalysis | OXIDATION | METHYLENE-BLUE | OXIDE | PERFORMANCE | MATERIALS SCIENCE, CERAMICS | COMPOSITE | HYDROTHERMAL SYNTHESIS | DEGRADATION | FABRICATION | GAS SENSOR | P-N HETEROJUNCTION
Journal Article
RSC Advances, 2014, Volume 4, Issue 104, pp. 59839 - 59846
Journal Article
Ceramics International, ISSN 0272-8842, 01/2012, Volume 38, Issue 1, pp. 847 - 850
This study involves the production of a yellow ceramic pigment and examines the influence of the addition of Ce O to a TiO -MoO matrix processed by solid state... 
C. Color | D. TiO | Pigments | A. Powders-solid state reaction
Journal Article
Ceramics International, ISSN 0272-8842, 2012, Volume 38, Issue 1, pp. 847 - 850
This study involves the production of a yellow ceramic pigment and examines the influence of the addition of Ce 2O 3 to a TiO 2–MoO 3 matrix processed by solid... 
C. Color | Pigments | A. Powders-solid state reaction | D. TiO 2
Journal Article
CERAMICS INTERNATIONAL, ISSN 0272-8842, 01/2012, Volume 38, Issue 1, pp. 847 - 850
This study involves the production of a yellow ceramic pigment and examines the influence of the addition of Ce2O3 to a TiO2 MoO3 matrix processed by solid... 
C. Color | CRYSTAL-STRUCTURE | COLORING MECHANISM | PERFORMANCE | CERIUM | SOLID-SOLUTIONS | Pigments | Powders-solid state reaction | COUNTERIONS MO | MATERIALS SCIENCE, CERAMICS | TiO2
Journal Article
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