TITLE

Structural stability of BeH[sub 2] at high pressures

AUTHOR(S)
Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H.
PUB. DATE
January 2004
SOURCE
Applied Physics Letters;1/5/2004, Vol. 84 Issue 1, p34
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The electronic structure and structural stability of BeH[sub 2] are studied using first-principles density-functional calculation. The calculated structural parameters for α-BeH[sub 2] at the equilibrium volume are in very good agreement with experiments. At higher pressures α-BeH[sub 2] successively undergoes four structural transitions: (i) α- to β-BeH[sub 2] at 7.07 GPa; (ii) β- to γ-BeH[sub 2] at 51.41 GPa; (iii) γ- to δ-BeH[sub 2] at 86.56 GPa; and (iv) δ- to ε-BeH[sub 2] at 97.55 GPa [an effective two-phase (γ and δ) region is found at 73.71–86.56 GPa]. Density of states studies reveal that BeH[sub 2] remains insulating up to 100 GPa whereupon anomalous changes are seen in the band-gap region with increasing pressure. © 2004 American Institute of Physics.
ACCESSION #
11805688

 

Related Articles

  • A First Principles Study of Structural Stability, Electronic Structure and Mechanical Properties of Beryllium Alanate BeAlH5. Santhosh, M.; Rajeswarapalanichamy, R.; Priyanga, G. Sudha; Kanagaprabha, S.; Cinthia, A. Jemmy; Iyakutti, K. // AIP Conference Proceedings;2015, Vol. 1665, p1 

    Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of BeAlH5 for monoclinic crystal structures with two different types of space group namely P21 and C2/c. Among the considered structures monoclinic (P21) phase is found to...

  • Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations. Yedukondalu, N.; Vaitheeswaran, G. // Journal of Chemical Physics;6/14/2014, Vol. 140 Issue 22, p224705-1 

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R³) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs...

  • Accessing High Pressure States Relevant to Core Conditions in the Giant Planets. Remington, B. A.; Cavallo, R. M.; Edwards, M. J.; Ho, D. D.-M.; Lasinski, B. F.; Lorenz, K. T.; Lorenzana, H. E.; McNaney, J. M.; Pollaine, S. M.; Smith, R. F. // Astrophysics & Space Science;Jul2005, Vol. 298 Issue 1/2, p235 

    We have designed an experimental technique to use on the National Ignition Facility (NIF) laser to achieve very high pressure ( Pmax> 10 Mbar = 1000 GPa), dense states of matter at moderate temperatures ( T< 0.5 eV = 6000 K), relevant to the core conditions of the giant planets. A discussion of...

  • Ab initio thermodynamics of MgSiO3 perovskite at high pressures and temperatures. Oganov, Artem R.; Price, G. David // Journal of Chemical Physics;3/22/2005, Vol. 122 Issue 12, p124501 

    Using quantum-mechanical simulations based on density-functional perturbation theory, we address the problem of stability of MgSiO3 perovskite to decomposition into MgO and SiO2 at pressures and temperatures of the Earth’s lower mantle. We show that MgSiO3 perovskite (and its...

  • On the ionicity of carbon in Be2C. A theoretical investigation of its electronic structure. Herzig, P.; Redinger, J. // Journal of Chemical Physics;1/1/1985, Vol. 82 Issue 1, p372 

    A self-consistent APW band structure calculation for insulating Be2C is reported. From the APW results local partial densities of states have been obtained showing a considerable beryllium admixture in the carbon 2p band. An LCAO tight binding fit and a subsequent Mulliken analysis of the...

  • Phase Transformations In Beryllium Chalcogenides At High Pressure: Lattice Dynamical Studies. Basak, Tista; Rao, Mala N. // AIP Conference Proceedings;12/1/2010, Vol. 1313 Issue 1, p202 

    A transferable shell model potential has been employed to study the pressure-induced solid-solid phase transitions exhibited by BeSe and BeTe. A detailed investigation of the Gibbs free energy has revealed the relative stability of the different phases for BeSe and BeTe. In addition, a...

  • 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...

  • Stable Lithium Argon compounds under high pressure. Li, Xiaofeng; Peng, Feng; Ma, Yanming; Hermann, Andreas; Lv, Jian; Wang, Yanchao; Wang, Hui // Scientific Reports;11/20/2015, p16675 

    High pressure can fundamentally alter the bonding patterns of chemical elements. Its effects include stimulating elements thought to be 'inactive' to form unexpectedly stable compounds with unusual chemical and physical properties. Here, using an unbiased structure search method based on CALYPSO...

  • Theoretical Study of Pressure-Induced Phase Transitions in BeX (X=S,Se,Te). Cai, Y.; Xu, R. // International Review of Physics;Dec2009, Vol. 3 Issue 6, p314 

    The structural stability of BeX (X=S, Se, Te) under high pressure has been investigated using a first-principles pseudopotential method within the generalized gradient approximation. A phase transition sequence from zincblende to NiAs then to rocksalt is found. For BeS 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