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Journal of Alloys and Compounds, ISSN 0925-8388, 01/2019, Volume 771, pp. 607 - 613
The influence of phase transition on the electronic structure and the optical properties of BaThO3 is investigated by means of density functional theory. At... 
BaThO3 | DFT | Ibmm | Pbnm | Phase transition | BaThO | ELECTRONIC-PROPERTIES | BARIUM THORATE BATHO3 | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | 2ND-HARMONIC GENERATION | CRYSTALS | CHEMISTRY, PHYSICAL
Journal Article
Science, ISSN 0036-8075, 10/2011, Volume 334, Issue 6053, pp. 195 - 200
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 11/2014, Volume 369, pp. 234 - 242
Electronic structure and magnetic properties of the three different samples of BiMn2O5, are calculated using the density functional theory (DFT). These samples... 
Electronic structure | DFT | Boltztrap code | Magnetic properties | Thermoelectric properties
Journal Article
Composites Part B, ISSN 1359-8368, 02/2014, Volume 57, pp. 25 - 30
The admittance measurements which are including capacitance/conductance–voltage–frequency (C–V–f and G/ω–V–f) measurements of the Al/PTCDA/p-Si (MPS) type... 
B. Electrical properties | A. Thin films | B. Interface/interphase | CONDUCTANCE | G/OMEGA-V CHARACTERISTICS | Electrical properties | INTERFACE STATES | SERIES RESISTANCE | MATERIALS SCIENCE, COMPOSITES | C-V | Thin films | I-V | ENGINEERING, MULTIDISCIPLINARY | ELECTRICAL CHARACTERISTICS | TEMPERATURE | Interface/interphase | MIS STRUCTURES | Circuit components | Electric properties
Journal Article
International Journal of Electrochemical Science, ISSN 1452-3981, 2015, Volume 10, Issue 4, pp. 2859 - 2871
Journal Article
Nature Communications, ISSN 2041-1723, 05/2014, Volume 5, Issue 1, p. 3800
Subfemtosecond control of the breaking and making of chemical bonds in polyatomic molecules is poised to open new pathways for the laser-driven synthesis of... 
INTENSE LASER FIELDS | PHASE | MULTIDISCIPLINARY SCIENCES | LIGHT | FEMTOCHEMISTRY | PULSES | MOLECULES
Journal Article
Optical Materials, ISSN 0925-3467, 11/2014, Volume 37, Issue C, pp. 322 - 326
•Band structure, charge density and optical properties of MgAl2O4 were calculated.•Developed modified Becke Johnson potential was used to treat the exchange... 
Electronic structure | Chemical bonding | Effective mass | Optical properties | MGO | ZINC ALUMINATE | MATERIALS SCIENCE, MULTIDISCIPLINARY | SPINEL MGAL2O4 | STATE | OXIDES | OPTICS
Journal Article
Philosophical Magazine, ISSN 1478-6435, 08/2017, Volume 97, Issue 22, pp. 1884 - 1901
In this study, the elastic, electronic, optical and thermoelectric properties of CaTiO 3 perovskite oxide have been investigated using first-principles... 
Mechanical properties | optical properties | thermoelectric response | electronic properties | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | FIRST-PRINCIPLES | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | FERROELECTRICITY | 1ST PRINCIPLES | TRANSITION | 1ST-PRINCIPLES | TEMPERATURES | CATIO3 | CRYSTALS | PEROVSKITE | CERAMICS
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 02/2014, Volume 351, pp. 98 - 103
The band structure, density of states, electronic charge density, Fermi surface and optical properties for B8(Be48)B2 compound has been investigated in the... 
Electronic structure | Ceramics | Fermi surface | Metals | Optical properties | Charge density | Density of states | Approximation | Fermi surfaces | Mathematical analysis | Beryllium | Electronics
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 06/2014, Volume 361, pp. 206 - 211
A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of... 
Structural material | Electronic structure | Applied organic compound | Electrochemical property | Crystal structure | PHYSICS, CONDENSED MATTER | HYDROGEN-BOND | MATERIALS SCIENCE, MULTIDISCIPLINARY | BIOLOGICAL EVALUATION | ANTITUMOR-ACTIVITY | CYTOTOXIC AGENTS | DERIVATIVES | Pyrimidines | Chemical properties | Analysis | Green technology
Journal Article
Computational Materials Science, ISSN 0927-0256, 08/2014, Volume 91, pp. 43 - 49
Journal Article
Computational Materials Science, ISSN 0927-0256, 04/2014, Volume 85, pp. 402 - 408
•KMF3 (M=Mn, Fe, Co, Ni) compounds exist in cubic structure.•The compounds are stable elastically.•KFeF3 and KCoF3 are half metallic.•Compounds show mixed... 
Electronic properties | DFT | Fluoroperovskites | Magnetic properties | CONSTANTS | THERMAL-EXPANSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | FERROMAGNETISM | PREDICTION | FLUORIDE
Journal Article
Computational Materials Science, ISSN 0927-0256, 03/2014, Volume 84, pp. 396 - 403
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 01/2019, Volume 771, p. 607
The influence of phase transition on the electronic structure and the optical properties of BaThO.sub.3 is investigated by means of density functional theory.... 
Control engineering | Anisotropy | Specific gravity | Optical properties | Density functionals | Physical instruments | Mechanical engineering
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 07/2015, Volume 385, pp. 27 - 31
Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende... 
Density of states | Spintronic | Half metalicity | Dilute magnetic semiconductor | PHYSICS, CONDENSED MATTER | TEMPERATURE | SEMICONDUCTORS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CUBIC GAN | FERROMAGNETISM | Magnetic alloys | Semiconductors | Structure | Analysis | Crystals | Magnetic properties | Specific gravity | Green technology | Zinc base alloys | Blends | Mathematical analysis | Zinc | Manganese
Journal Article