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26 papers · 2 filters
Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 Cathode
Z. Ye, X. Zhao, S. D. Li +10
Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we rep…
Half-metallic, Co-based quaternary Heuslers for spintronics: defect- and pressure-induced transitions and properties
Enamullah, D. D. Johnson, K. G. Suresh +1
Heusler compounds offer potential as spintronic devices due to their spin-polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits st…
Solidification and loss of hydrostaticity in liquid media used for pressure measurements
M. S. Torikachvili, S. K. Kim, E. Colombier +2
We carried out a study of the pressure dependence of the solidification temperature in nine pressure transmitting media that are liquid at ambient temperature, under pressures up t…
Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms
Jyoti Thakur, Manish K. Kashyap, Hardev S. Saini +1
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is ver…
Titanium phase transformation pathway and a predicted metastable structure
N. A. Zarkevich, D. D. Johnson
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial import…
Better Band Gaps with Asymptotically Corrected Local Exchange Potentials
Prashant Singh, Manoj K. Harbola, M. Hemanadhan +2
We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the…