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Scripta Materialia, ISSN 1359-6462, 11/2015, Volume 108, pp. 1 - 5
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 01/2015, Volume 619, pp. 788 - 793
The elastic properties and electronic structures of partially ordered and disordered Zr(C N ) solid solution compounds were investigated using first principles... 
First principles calculations | Special quasi-random structure | Electronic properties | Atomic configuration | Elastic properties
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 06/2016, Volume 28, Issue 30, pp. 303001 - 303001
Journal Article
Applied Surface Science, ISSN 0169-4332, 12/2015, Volume 357, pp. 1613 - 1618
Journal Article
Acta Materialia, ISSN 1359-6454, 2012, Volume 60, Issue 1, pp. 208 - 217
Journal Article
physica status solidi (b), ISSN 0370-1972, 06/2015, Volume 252, Issue 6, pp. 1230 - 1234
We evaluate the electronic structures of Cu2SnS3 (CTS) and related compounds, Cu2GeS3 (CGS), Cu2SiS3 (CSS), Cu2SnSe3 (CTSe), Cu2GeSe3 (CGSe), and Cu2SiSe3... 
SnS | first‐principles calculation | SnSe | band‐gap energy | GeS | SiS | PHYSICS, CONDENSED MATTER | band-gap energy | Cu2GeS3 | first-principles calculation | Cu2SiS3 | CRYSTAL-STRUCTURE | GROWTH | Cu2SnSe3 | TOTAL-ENERGY CALCULATIONS | Cu2SnS3
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 07/2018, Volume 43, Issue 29, pp. 13632 - 13638
The hydrogen (H) diffusion process is a crucial issue related to storage of plutonium safely. In this work, first-principles GGA +  calculation is performed to... 
First-principles calculations | Pu hydrides | Hydriding and diffusion | Hydrogen | PACS numbers
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 05/2016, Volume 119, Issue 18, p. 185109
The phonon spectra, Debye temperatures, Grüneisen parameters, and the intrinsic lattice thermal conductivities of the layered oxychalcogenides BiCuOCh (Ch = S,... 
TRANSPORT | PHYSICS, APPLIED | DOPED BICUSEO | THERMOELECTRIC PERFORMANCE | TEMPERATURE | M=BI | CONDUCTIVITY | PLANE | BICUSEO OXYSELENIDES | Thermal properties | Molecular dynamics | Copper compounds | Usage | Structure | Grain boundaries | Specific heat | First principles | Mathematical analysis | Thermal conductivity | Gruneisen parameter | Thermodynamic properties | Heat conductivity | Heat transfer | Thermal energy | Tellurium
Journal Article
Journal of Colloid And Interface Science, ISSN 0021-9797, 11/2018, Volume 529, pp. 426 - 431
A number of observations have been reported on chemical capture and catalysis of anchoring materials for lithium-sulfur batteries. Here, we propose the design... 
Co-doped graphene | Catalytic effect | Anchor material | Lithium–sulfur battery | First-principles | CARBON | MECHANISM | CHEMISTRY, PHYSICAL | HYBRID SEPARATOR | Lithium-sulfur battery | CATHODE | CYCLING STABILITY | SURFACE | LI2S | POLYSULFIDES | Sulfur compounds | Graphene | Analysis | Force and energy | Batteries | Catalysis | Sulfur
Journal Article