arXiv subjects

P. Jena

Publications and source records attributed to P. Jena.

4 recordsLinked to original sources

arXiv2009

Electric Field Enhanced Hydrogen Storage on BN Sheet

Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2 molecule in the presence of an electric field of 0.05 a.u. is 0.48 eV compared to 0.07 eV in its absence. When one layer of H2 molecules is adsorbed, the binding energy per H2 molecule increases from 0.03 eV in the field-free case to 0.14 eV/H2 in the presence of an electric field of 0.045 a.u. The corresponding gravimetric density of 7.5 wt % is consistent with the 6 wt % system target set by DOE for 2010. Once the applied electric field is removed, the stored H2 molecules can be easily released, thus making the storage reversible.

cond-mat.mtrl-sci↗

arXiv2002

Ferromagnetism in Cr-doped GaN: A First Principles Calculation

Otherwise antiferromagnetic chromium is shown to couple ferromagnetically when doped into GaN irrespective of whether the host is a crystal or a cluster. The results on the doped clusters and crystals are obtained from density functional theory based molecular orbital theory and linearized muffin tin orbital tight binding supercell band structure method respectively. The calculated half metallic behavior of Cr-doped GaN crystal combined with the observed room temperature Curie point make it an ideal candidate for spintronics applications.

cond-mat.mtrl-sci↗

arXiv2002

Ferromagnetism in Mn-doped GaN: From Clusters to Crystals

The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB) for crystals. The calculations, based on density functional theory and generalized gradient approximation for exchange and correlation, reveal the coupling to be ferromagnetic with a magnetic moment ranging from 2.0 to 4.0 Bohr magnetons per Mn atom depending on its environment. Mn atoms also tend to cluster and bind more strongly to N atoms than to Ga atoms. The significant binding of Mn to GaN clusters further indicates that it may be possible to increase the Mn concentration in GaN by using a porous substrate that offers substantial interior surface sites.

cond-mat.mtrl-sci↗

arXiv2002

Giant Magnetic Moments of Nitrogen Stabilized Mn Clusters and Their Relevance to Ferromagnetism in Mn Doped GaN

Using first principles calculations based on density functional theory, we show that the stability and magnetic properties of small Mn clusters can be fundamentally altered by the presence of nitrogen. Not only are their binding energies substantially enhanced, but also the coupling between the magnetic moments at Mn sites remains ferromagnetic irrespective of their size or shape. In addition, these nitrogen stabilized Mn clusters carry giant magnetic moments ranging from 4 Bohr magnetons in MnN to 22 Bohr magnetons in Mn_5N. It is suggested that the giant magnetic moments of Mn_xN clusters may play a key role in the ferromagnetism of Mn doped GaN which exhibit a wide range (10K - 940K) of Curie temperatures.

physics.atm-clus↗