| 1. |
- Aad, G, et al.
(författare)
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- 2015
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swepub:Mat__t
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| 5. |
- Abdel-Hafiez, Mahmoud, et al.
(författare)
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Pressure-induced reentrant transition in NbS3 phases : Combined Raman scattering and x-ray diffraction study
- 2019
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Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 99:23
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Tidskriftsartikel (refereegranskat)abstract
- We report the evolution of charge density wave states under pressure for two NbS3 phases: triclinic (phase I) and monoclinic (phase II) at room temperature. Raman and x-ray diffraction (XRD) techniques are applied. The x-ray studies on the monoclinic phase under pressure show a compression of the lattice at different rates below and above similar to 7 GPa but without a change in space group symmetry. The Raman spectra of the two phases evolve similarly with pressure; all peaks almost disappear in the similar to 6-8 GPa range, indicating a transition from an insulating to a metallic state, and peaks at new positions appear above 8 GPa. The results suggest suppression of the ambient charge-density waves and their subsequent recovery with new orderings above 8 GPa.
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| 6. |
- Arslanov, T. R., et al.
(författare)
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Low energy band gap state in compressed needlelike structure of CdSb:Ni
- 2019
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 115:25
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Tidskriftsartikel (refereegranskat)abstract
- We studied the effect of high pressure on the border of intrinsic conductivity in CdSb doped with 0.5%Ni, the structure of which is needlelike due to spherical extended NiSb inclusions. The bandgap state has been found to be strongly governed by a structural transition in the composite structure. A pressure-induced phase exhibits an activation behavior only upon heating with a very low energy gap by 0.05 eV at 5.32 GPa, while metallic conductivity appears upon subsequent cooling, which is attributed to the instability of the cadmium antimonide structure. Room-temperature Hall effect measurements confirm that the high-pressure phase is not fully metallized, yielding a hole concentration of 4.08 x 10(18) cm(-3) at the onset of structural transition and a reduced magnitude by order in this phase.
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| 7. |
- Banerjee, Paramita, et al.
(författare)
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First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage
- 2016
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Ingår i: International journal of hydrogen energy. - : Elsevier BV. - 0360-3199 .- 1879-3487. ; 41:32, s. 14437-14446
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Tidskriftsartikel (refereegranskat)abstract
- Employing first principles density functional theory (DFT) based approach, the structure, stability and hydrogen storage efficiency of a hydrogenated hexagonal boron nitride sheet (BHNH chair conformer) functionalized by the lightest alkali metal atom Li has been explored here in details. Substituting one hydrogen atom from both B and N sides of BHNH sheet by a Li atom, we have found that Li becomes cationic and acts as a binding site to adsorb hydrogen molecules. The stability of this Li-substituted BHNH sheet has been indicated via Ab-initio Molecular Dynamics (AIMD) simulation upto 400 K. The binding energy (similar to 0.18-0.3 eV/H-2 molecule) and gravimetric density (similar to 6 wt %) (upto similar to 200 K) of the hydrogen molecules fall in the required window for practical hydrogen storage. AIMD simulation indicates complete dehydrogenation from this system occurs at similar to 400 K, thereby predicting the suitability of this system from the point of view of efficient hydrogen storage.
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| 8. |
- Chakraborty, Sudip, et al.
(författare)
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Rational Design : A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites
- 2017
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Ingår i: ACS Energy Letters. - : American Chemical Society (ACS). - 2380-8195. ; 2:4, s. 837-845
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Tidskriftsartikel (refereegranskat)abstract
- Perovskite solar cells, with efficiencies of 22.1%, are the only solution-processable technology to outperform multicrystalline silicon and thin-film solar cells. Whereas substantial progress has been made in scalability and stability, toxicity concerns drive the need for lead replacement, intensifying research into the broad palette of elemental substitutions, solid solutions, and multidimensional structures. Perovskites have gone from comprising three to more than eight (CH3NH3, HC(NH2)(2), Cs, Rb, Pb, Sn, I, Br) organic and inorganic constituents, and a variety of new embodiments including layered, double perovskites, and metal-deficient perovskites are being explored. Although most experimentation is guided by intuition and trial-and-error-based Edisonian approaches, rational strategies underpinned by computational screening and targeted experimental validation are emerging. In addressing emergent perovskites, this perspective discusses the rational design methodology leveraging density functional theory-based high-throughput computational screening coupled to downselection strategies to accelerate the discovery of materials and industrialization of perovskite solar cells.
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| 9. |
- Dwibedi, Debasmita, et al.
(författare)
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Na2.44Mn1.79(SO4)(3) : a new member of the alluaudite family of insertion compounds for sodium ion batteries
- 2015
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Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry (RSC). - 2050-7488 .- 2050-7496. ; 3:36, s. 18564-18571
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Tidskriftsartikel (refereegranskat)abstract
- Sodium-ion batteries have been extensively pursued as economic alternatives to lithium-ion batteries. Investigating the polyanion chemistry, alluaudite structured Na2Fe2II(SO4)(3) has been recently discovered as a 3.8 V positive electrode material (Barpanda et al., Nature Commun., 5: 4358, 2014). Registering the highest ever Fe-III/Fe-II redox potential (vs. Na/Na+) and formidable energy density, it has opened up a new polyanion family for sodium batteries. Exploring the alluaudite family, here we report isotypical Na2+2xMn2-xII(SO4)(3) (x = 0.22) as a novel high-voltage cathode material for the first time. Following low-temperature (ca. 350 degrees C) solid-state synthesis, the structure of this new alluaudite compound has been solved adopting a monoclinic framework (s.g. C2/c) showing antiferromagnetic ordering at 3.4 K. Synergising experimental and ab initio DFT investigation, Na2+2xMn2-xII(SO4)(3) has been found to be a potential high-voltage (ca. 4.4 V) cathode material for sodium batteries.
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