Search Results - "Vajeeston, P"

Ionic conductivity enhancement by particle size reduction in Li2FeSiO4 by Vajeeston, P.

“…•First theoretical report on nanoparticles of Li2FeSiO4.•The energetics of surface structures and nanoparticles of the Pmn21 polymorph of Li2FeSiO4 are…”
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Nonhexagonal Na Sublattice Reconstruction in the Super-Ionic Conductor Na2Zn2TeO6: Insights from Ab Initio Molecular Dynamics by Bianchini, F, Fjellvåg, H, Vajeeston, P

“…In this work, we examine the distribution of Na+ ions in the interlayer of the super-ionic conductor Na2Zn2TeO6 by means of atomistic first-principle modeling…”
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First-principles study of structural stability, dynamical and mechanical properties of Li2FeSiO4 polymorphs by Vajeeston, P, Fjellvag, H

“…Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h g-1). However, its…”
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Bonding mechanism and magnetic ordering in Laves phase λ1−MgCo2 intermetallic compound from theoretical and experimental studies by Yartys, V.A., Vajeeston, P., Denys, R.V., Havela, L., Maskova-Cerna, S., Szytula, A.

“…In the present work we have studied the bonding mechanism and magnetism in a hexagonal λ1−MgCo2 Laves phase intermetallic formed at rA/rB= 1.280. Ab initio…”
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A first-principle investigation of the Li diffusion mechanism in the super-ionic conductor lithium orthothioborate Li3BS3 structure by Bianchini, F., Fjellvåg, H., Vajeeston, P.

“…•Lithium orthothioborate Li3BS3 is studied using density functional theory.•The Li diffusive network is investigated using the nudged elastic band method.•A…”
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Synthesis, Crystal Structure, and Thermal Properties of the First Mixed-Metal and Anion-Substituted Rare Earth Borohydride LiCe(BH4)3Cl by Frommen, C, Sørby, M.H, Ravindran, P, Vajeeston, P, Fjellvåg, H, Hauback, B.C

“…The mechanochemical reaction between LiBH4 and CeCl3 in a molar ratio of 3:1 has led to the formation of LiCe(BH4)3Cl. This compound is the first example of a…”
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Phase stability, electronic structure, and optical properties of indium oxide polytypes by Karazhanov, S. Zh, Ravindran, P., Vajeeston, P., Ulyashin, A., Finstad, T. G., Fjellvåg, H.

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Search for potential precursors for Si-atomic layer deposition – A quantum chemical study by Vajeeston, P., Fjellvåg, H., Nilsen, O.

“…•This is first theoretical attempt to find the potential precursors for Si atomic layer deposition.•From the large set of Si content precursors we identified…”
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Anisotropy of the proton kinetic energy in ice Ih by Finkelstein, Y., Moreh, R., Bianchini, F., Vajeeston, P.

“…•The Cartesian components of the partial vibrational density of states (pVDOS) of the protons and oxygen atom in light ice (Ih) are simulated for the first…”
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Influence of Crystal Structure of Bulk Phase on the Stability of Nanoscale Phases: Investigation on MgH2 Derived Nanostructures by Vajeeston, P, Ravindran, P, Fichtner, M, Fjellvåg, H

“…Phase stability of α-, β-, γ-, and δ′-MgH2-derived nanostructures have been investigated using ab initio projected augmented plane wave method. Structural…”
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Structural stability of alkali boron tetrahydrides ABH4 (A = Li, Na, K, Rb, Cs) from first principle calculation by VAJEESTON, P, RAVINDRAN, P, KJEKSHUS, A, FJELLVAG, H

“…The light elements of groups I-III, e.g. Li, Be, Na, Mg, B, and Al, forma a large variety of complex hydrides with are interesting from a storage point of view…”
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Pressure-induced structural transitions in MgH2 by Vajeeston, P, Ravindran, P, Kjekshus, A, Fjellvåg, H

“…The stability of MgH2 has been studied up to 20 GPa using density-functional total-energy calculations. At ambient pressure alpha-MgH2 takes a TiO2-rutile-type…”
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MgH2 in Carbon Scaffolds: A Combined Experimental and Theoretical Investigation by Vajeeston, P, Sartori, S, Ravindran, P, Knudsen, K. D, Hauback, B, Fjellvåg, H

“…Understanding the thermodynamics of metal hydrides is crucial in order to employ them for reversible hydrogen storage. The use of a supporting nanoporous…”
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Pressure-induced phase of NaAlH4: A potential candidate for hydrogen storage? by Vajeeston, P., Ravindran, P., Vidya, R., Fjellvåg, H., Kjekshus, A.

“…The electronic structure and structural stability of the technologically interesting material NaAlH4 are studied using an ab initio projected augmented…”
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First-principles investigations of the MMgH3 (M = Li, Na, K, Rb, Cs) series by VAJEESTON, P, RAVINDRAN, P, KJEKSHUS, A, FJELLVAG, H

“…The structural stability of the MMgH3 (M=Li, Na, K, Rb, Cs) series has been investigated using the density-functional projector-augmented-wave method within…”
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Novel High Pressure Phases of β-AlH3: A Density-Functional Study by Vajeeston, P, Ravindran, P, Fjellvåg, H

“…Using total energy calculations within the generalized-gradient approximation the high pressure phases, optimized geometry, and electronic structure of AlH3…”
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Structural Phase Stability Studies on MBeH3 (M = Li, Na, K, Rb, Cs) from Density Functional Calculations by Vajeeston, P, Ravindran, P, Fjellvåg, H

“…Density functional theory calculations within the generalized-gradient approximation are used to establish the ground-state structure, equilibrium structural…”
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Prediction of crystal structure, lattice dynamical, and mechanical properties of CaB2H2 by VAJEESTON, P, RAVINDRAN, P, HAUBACK, B. C, FJELLVAG, H

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Structural stability of BeH2 at high pressures by Vajeeston, P., Ravindran, P., Kjekshus, A., Fjellvåg, H.

“…The electronic structure and structural stability of BeH2 are studied using first-principles density-functional calculation. The calculated structural…”
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A new series of high hydrogen content hydrogen-storage materials—A theoretical prediction by Vajeeston, P., Ravindran, P., Fjellvåg, H.

“…The structural phase stability of NaBeH 3, NaMgH 3, and Ca(BH 4) 2 has been investigated using density-functional projector-augmented-wave method within the…”
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