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Journal of Alloys and Compounds, ISSN 0925-8388, 01/2015, Volume 619, pp. 66 - 77
.... The density-functional theory with the generalized gradient approximation was performed to investigate the structural properties, phase stability, electronic structure, elastic properties... 
Elastic anisotropy | First-principles calculations | Thermal conductivity | Calcium apatite | Optical properties
Journal Article
Journal of magnetism and magnetic materials, ISSN 0304-8853, 2015, Volume 377, pp. 204 - 210
In this study we present investigations pertaining to structural, elastic, electronic, magnetic and optical properties of RbSrC, RbSrSi and RbSrGe half-Heusler compounds... 
Half-metallic materials | Half-Heusler | Magnetic properties | PHYSICS, CONDENSED MATTER | MATERIALS SCIENCE, MULTIDISCIPLINARY | Specific gravity | Optical properties | Analysis | Concerts | Density functionals | Ferromagnetism | Concert reviews | Density of states | Elastic constants | Mathematical analysis | Plane waves | Electronics | Bonding
Journal Article
Carbon (New York), ISSN 0008-6223, 2016, Volume 101, Issue C, pp. 77 - 85
The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG... 
GRAPHENE | CHEMISTRY, PHYSICAL | NANOSHEETS | ELASTIC BAND METHOD | POINTS | MATERIALS SCIENCE, MULTIDISCIPLINARY | Yuan (China) | Semiconductors | Graphene | Optical properties | Analysis | Electromagnetic waves | Electric waves | Electromagnetic radiation | Physics - Materials Science | MATERIALS SCIENCE
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 06/2013, Volume 561, pp. 16 - 22
Journal Article
Ceramics International, ISSN 0272-8842, 06/2017, Volume 43, Issue 8, pp. 6312 - 6321
... structures and optical, phononic, and thermodynamic properties of monoclinic types of α-spodumene with C2 and P21 structures... 
Electronic structure | First-principles calculation | Optical property | Spodumene | LIAL(SIO3) | LIALSI2O6 | ELASTIC PROPERTIES | MODEL | BETA-SPODUMENE | MATERIALS SCIENCE, CERAMICS | GENERALIZED GRADIENT APPROXIMATION | CRYSTAL-CHEMISTRY | SOLID-SOLUTION | EXCHANGE | SPECTRA
Journal Article
Computational Materials Science, ISSN 0927-0256, 09/2014, Volume 92, pp. 92 - 101
....•Elastic, electronic, optical, and spectroscopic properties were computed and analyzed.•Results agree well with experimental data and previous theoretical calculation... 
Spectroscopic properties | Elastic constants | Electronic structure | β-AgAlO2 | β-AgGaO2 | Optical properties | OXIDE | APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | AGMO2 M | beta-AgGaO2 | PHOTOCATALYST | DIELECTRIC FUNCTION | PREDICTION | beta-AgAlO2 | ZINCBLENDE | ENERGIES | Spectroscopy | Mathematical analysis | Plane waves | Electronics | Materials science | Mathematical models
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 04/2019, Volume 558, pp. 91 - 99
.... Using the augmented plane wave + local orbitals (APW + lo) method with different approximation functionals, we performed a systematic theoretical study on the structural, electronic, optical and elastic properties of XLa2S4 (X = Ba; Ca... 
TB-mBJ | Electronic properties | Elastic properties | Optical properties | Ab-initio calculations | XLa2S4 (X = Ba; Ca) | PHYSICS, CONDENSED MATTER | DENSIFICATION | CONSTANTS | CALA2S4 POWDER | XLa2S4 (X = Ba; Ca) | SINGLE-CRYSTAL | SULFIDIZATION | SOLIDS | Approximation | Refractivity | Electronics | Elasticity | Optics | Modulus of elasticity | Absorptivity | Elastic anisotropy | Mathematical analysis | Dependence | Plane waves | Electron energy
Journal Article
International journal of modern physics. B, Condensed matter physics, statistical physics, applied physics, ISSN 0217-9792, 2019, Volume 33, Issue 15, p. 1950158
The effect of germanium doping on the structural, magnetic, elastic and optical properties of the LiMgPdSn-type CoFeZrSi[Formula: see text]Ge[Formula: see text... 
PHYSICS, CONDENSED MATTER | optical properties | PHYSICS, APPLIED | CoFeZrSi1-xGex | electronic properties | TEMPERATURE | density functional theory | SPECTRA | PHYSICS, MATHEMATICAL | quaternary Heusler | HEUSLER COMPOUNDS | Density functionals | Optical properties | Analysis | Alloys
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2016, Volume 144, Issue 11, p. 114708
Journal Article
Journal of alloys and compounds, ISSN 0925-8388, 2019, Volume 776, pp. 417 - 427
Crystalline α-TeO2 was investigated at ambient pressure using ab initio calculations. The effect of pressure on α-TeO2 was studied from 0 to 10 GPa. The... 
First principles | Elastic properties | Optical properties | Tellurium oxide | CONSTANTS | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | CHEMISTRY, PHYSICAL | PHASE | TEO2 | CRYSTALS | GAS | PARATELLURITE | THIN-FILM
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 12/2013, Volume 579, pp. 583 - 593
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 06/2016, Volume 671, pp. 208 - 219
The structural, elastic, electronic and optical properties of Ce1−x ZrxO2 (x = 0, 0.25, 0.5, 0.75, 1) fluorite type oxides are studied by researchers using the method of density functional theory... 
Reflectivity | Band structure | Dielectric function | Elastic properties | Optical properties | PHASES | CONSTANTS | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | CHEMISTRY, PHYSICAL | LOCAL-STRUCTURE | TRANSITION | THO2 | ATOM M M | CERIA | BAND-STRUCTURES | OXIDES | DIELECTRIC RESPONSE
Journal Article