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Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 05/2013, Volume 333, pp. 162 - 168
We have investigated the electronic and magnetic structures of Heusler alloys L2 Mn TiZ (Z=Al, As, Bi, Ga, Ge, Sb, Si, and Sn) using spin-polarized density... 
Half-metallic ferromagnet | Spin polarization | Heusler alloy | Magnetic moment | MAGNETORESISTANCE | TRANSITION | PHYSICS, CONDENSED MATTER | ELECTRON-GAS | ACCURATE | MATERIALS SCIENCE, MULTIDISCIPLINARY | HYPERFINE | INITIO MOLECULAR-DYNAMICS | Copper alloys | Magnetic alloys | Ferromagnetism
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 05/2006, Volume 99, Issue 9
Journal Article
Physica B: Condensed Matter, ISSN 0921-4526, 09/2012, Volume 407, Issue 18, pp. 3833 - 3838
Density functional theory within the generalized gradient approximation (GGA) is used to investigate the electronic structure and formation energies of... 
Electronic structure | Transition metal carbides | Phase stability | Ab initio calculations | Quantum theory of atoms in molecules
Journal Article
Optik: International Journal for Light and Electron Optics, ISSN 0030-4026, 04/2017, Volume 135, p. 346
Journal Article
Computational Materials Science, ISSN 0927-0256, 2013, Volume 74, pp. 40 - 49
Structural and electronic properties of recently synthesized layered MAX ceramics Cr GeC, V GeC and their substitutional solid solution alloy (Cr V ) GeC are... 
Structural and electronic properties | MAX phases Cr | GeC | GeC and (Cr | Ab initio calculations
Journal Article
Solid State Communications, ISSN 0038-1098, 03/2016, Volume 229, p. 37
The correlations between electronic and optical properties of pure MO.sub.3 (M=Mo, W) and the effect of Li intercalated in the matrix are investigated within... 
Optical properties | Analysis | Density functionals | Investigations
Journal Article
Optik - International Journal for Light and Electron Optics, ISSN 0030-4026, 04/2017, Volume 135, pp. 346 - 352
Intermediate band solar cells (IBSCs) use materials characterized by an electronic band between the valence and conduction bands of the conventional... 
Transition metals | Electronic structure | Chalcopyrite | DFT | Optical properties | IBSCs | CuGaSe2 | CuGaSe | AUGMENTED-WAVE METHOD | SOLAR-CELLS | INTERMEDIATE | OPTICS
Journal Article
Computational Materials Science, ISSN 0927-0256, 06/2013, Volume 74, p. 40
acents Structural and electronic properties of Cr.sub.2GeC, V.sub.2GeC and (Cr.sub.1-xV.sub.x).sub.2 GeC are studied. acents These ceramics display a metallic... 
Solid solutions | Ceramics | Ceramic materials
Journal Article
Computational Materials Science, ISSN 0927-0256, 06/2014, Volume 89, pp. 176 - 181
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 02/2013, Volume 551, pp. 306 - 311
Journal Article
JOURNAL OF APPLIED PHYSICS, ISSN 0021-8979, 05/2006, Volume 99, Issue 9
First principle calculations have been performed to study the crystalline, electronic, and magnetic structures of three iron-carbide systems: theta-Fe3C,... 
CEMENTITE | MEDIUM-CARBON-STEEL | PHYSICS, APPLIED | TEMPERATURE | IRON CARBIDES | FIRST STAGE | GAS | DIFFRACTION | FE3C
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 08/2014, Volume 39, Issue 24, pp. 12667 - 12675
Journal Article
Computational Materials Science, ISSN 0927-0256, 2011, Volume 50, Issue 3, pp. 880 - 885
► Abinitio calculation is performed to study adhesion and electronic structure of Al/Mo2B interface. ► The work of adhesion (Wad) is calculated for both... 
Aluminum | Molybdenum borides | Ab initio calculations | Adhesion | Surface and interface
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 09/2012, Volume 407, Issue 18, p. 3833
Density functional theory within the generalized gradient approximation (GGA) is used to investigate the electronic structure and formation energies of... 
Transition metal compounds | Analysis | Investigations | Carbides | Quantum theory
Journal Article
Computational Materials Science, ISSN 0927-0256, 06/2014, Volume 89, p. 176
Mechanical properties are investigated and data mining approach are computed to shed light on the correlation existing between structure and mechanical... 
Analysis | Mechanical properties | Data mining
Journal Article
Solid State Communications, ISSN 0038-1098, 03/2016, Volume 229, pp. 37 - 42
The correlations between electronic and optical properties of pure MO (M=Mo, W) and the effect of Li intercalated in the matrix are investigated within density... 
Transition metal oxides | HSE06 hybrid DFT | Ab initio | Electronic properties | Electrochromic | Optical properties | TRANSITION-METAL OXIDE | PHYSICAL-PROPERTIES | PHYSICS, CONDENSED MATTER | STABILITY | ELECTROCHROMIC MATERIALS | DYNAMICS | WO3 | ABSORPTION | TIO2
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 12/2012, Volume 324, Issue 24, pp. 4155 - 4160
Journal Article
Computational Materials Science, ISSN 0927-0256, 01/2011, Volume 50, Issue 3, pp. 880 - 885
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 09/2012, Volume 407, Issue 18, pp. 3833 - 3838
Density functional theory within the generalized gradient approximation (GGA) is used to investigate the electronic structure and formation energies of... 
Electronic structure | Phase stability | Ab initio calculations | Transition metal carbides | Quantum theory of atoms in molecules | PHYSICS, CONDENSED MATTER | W2C | TOTAL-ENERGY CALCULATIONS | HARDNESS | TUNGSTEN CARBIDE | WAVE BASIS-SET | ELECTRONIC-STRUCTURE
Journal Article
Computational Materials Science, ISSN 0927-0256, 06/2013, Volume 74, pp. 40 - 49
Structural and electronic properties of recently synthesized layered MAX ceramics Cr GeC, V GeC and their substitutional solid solution alloy (Cr V ) GeC are... 
V2GeC and (Cr1−xVx)2 GeC | Structural and electronic properties | Ab initio calculations | MAX phases Cr2GeC | THIN-FILMS | CARBIDES | ELASTIC PROPERTIES | TI3GEC2 | MATERIALS SCIENCE, MULTIDISCIPLINARY | TI2ALC | MECHANICAL-PROPERTIES | BRILLOUIN-ZONE INTEGRATIONS | TI3SIC2 | TEMPERATURE | V-GE-C | V2GeC and (Cr1-xVx) GeC
Journal Article
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