TITLE

Pressure-induced phase of NaAlH[sub 4]: A potential candidate for hydrogen storage?

AUTHOR(S)
Vajeeston, P.; Ravindran, P.; Vidya, R.; Fjellvåg, H.; Kjekshus, A.
PUB. DATE
April 2003
SOURCE
Applied Physics Letters;4/7/2003, Vol. 82 Issue 14, p2257
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The electronic structure and structural stability of the technologically interesting material NaA1H[sub 4] are studied using an ab initio projected augmented plane-wave method for different possible structure modifications. We predict that α-NaA1H[sub 4] converts to β-NaA1H[sub 4] at 6.43 GPa with a 4 % volume contraction. Both modifications have nonmetallic character with finite energy gaps, the calculated band gap for β-NaA1H[sub 4] being almost half of that for the α phase. β-NaA1H[sub 4] stores hydrogen more volume efficient than the a phase and would if stabilized at ambient conditions be an interesting candidate for further studies with regard to hydrogen absorption/desorption efficiency.
ACCESSION #
9428284

 

Related Articles

  • Pressure behavior of beryllium-acceptor level in gallium nitride. Teisseyre, H.; Gorczyca, I.; Christensen, N. E.; Svane, A.; Naranjo, F. B.; Calleja, E. // Journal of Applied Physics;2/15/2005, Vol. 97 Issue 4, p043704 

    Beryllium is a promising dopant for obtaining an efficient p-type conductivity of GaN. A high-pressure study of the donor-acceptor-pair (DAP) photoluminescence line at 3.39 eV in Be-doped GaN samples is reported, together with ab initio calculations of the electronic structure of GaN:Be under...

  • PROPIEDADES ELECTRÓNICAS Y DENSIDAD DE ESTADOS DEL CARBÓN A ALTA PRESIÓN. Suárez, M. Y.; Cardona, R.; Rodríguez Martínez, Jairo Arbey; Fajardo, F. // Revista Colombiana de Física;2007, Vol. 39 Issue 1, p273 

    We show the variation on band energy structure, density of states, energy gap and lattice constant of diamond carbon phase when pressure is increased from 0 to 240 GPa. The study was made from first principles using the Density Functional Theory within the generalized gradient approximation. In...

  • Electronic Structure of the Surface of Rare Earth Metals. Gerasimov, V.A.; Gerasimov, V.V. // JETP Letters;9/10/2003, Vol. 78 Issue 5, p339 

    A qualitative model describing the surface of rare earth metals with an uncompleted 4f electron shell (Ce–Yb) and the process of thermal evaporation from this surface is proposed. The model is based on a correlation established between the energies of the lowest-lying levels of the 4f...

  • Phase transition and electronic structure of Zn1-x Mnx Se ( x = 0 and 0.25) under high pressure. Zhu, Y.; Ying, W. X.; Yang, Z. Q.; Cao, J. X.; Wu, R. Q. // European Physical Journal B -- Condensed Matter;Dec2009, Vol. 72 Issue 3, p367 

    High-pressure phase transition and electronic structure of Zn1-xMnxSe (x = 0 and 0.25) were calculated by using a first-principles method based on density functional theory. Zn0.75Mn0.25Se was found to be antiferromagnetic in both normal and high pressure states. Our calculated values of...

  • Ab initio Calculation of Cold Curves for FCC, BCC and HCP Nickel to Ultrahigh Pressures. Sin'ko, G. V.; Smirnov, N. A. // AIP Conference Proceedings;2006, Vol. 849 Issue 1, p375 

    The paper presents cold curves for a magnetic fcc and three nonmagnetic (fcc, bcc and hcp) structures of Ni up to ∼ 800 Mbar, obtained from ab initio calculations done with the full-potential scalar-relativistic method of electronic structure calculation FPLMTO with gradient corrections to...

  • Ab initio study of shock compressed oxygen. Wang, Cong; Zhang, Ping // Journal of Chemical Physics;4/21/2010, Vol. 132 Issue 15, p154307 

    Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase in pressure, molecular dissociation is observed. Electron spin...

  • High pressure spectroscopy of Pr3+ doped KLa(MoO4)2 crystal. Galanciak, Danuta; Gryk, Wojciech; Grinberg, Marek; Macalik, Lucyna; MĄczka, Miroslaw // Optica Applicata;2006, Vol. 36 Issue 4, p443 

    Optical properties and electronic structure of Pr3++ ion in Kla0.75Pr0.25(MoO4)2 have been investigated. The standard spectroscopy (excitation and photoluminescence spectra) and the high pressure spectroscopy methods have been used. Hydrostatic pressure up to 100 kbar has been applied in diamond...

  • Some aspects of the kinetics of formation of triatomic halogenides of rare gases. Alekseev, V. // Optics & Spectroscopy;Feb2006, Vol. 100 Issue 2, p178 

    The formation of triatomic excimer molecules Rg2X and Rg’RgX by VUV excitation of mixtures of halogens with rare gases is discussed. The remarkable simplicity of the electronic structure and kinetics of these molecules offers interesting possibilities for studying the role of different...

  • High Accuracy Equations of State for Standards. Greeff, C. W.; Graf, M. J.; Boettger, J. C.; Johnson, J. D. // AIP Conference Proceedings;2006, Vol. 845 Issue 1, p89 

    We discuss the development of accurate equations of state by combining electronic structure theory for the lattice vibrations and electronic excitations with an empirical static lattice electronic energy (cold curve). We present applications to the fcc metals Cu, Au, and Pt. We discuss the...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics