Ab initio phonon dispersion curves used to check experimentally determined elastic constants of the MAX phase Ti₃SiC₂
- Creator: Kirstein, Oliver , Zhang, Jian Feng , Kisi, Erich H. , Riley, D. P.
- Resource Type: conference paper
- Date: 2011
Shear stiffness in nanolaminar Ti₃SiC₂ challenges ab initio calculations
- Creator: Kisi, E. H. , Zhang, J. F. , Kirstein, O. , Riley, D. P. , Styles, M. J. , Paradowska, A. M.
- Resource Type: journal article
- Date: 2010
Optical properties of anatase and rutile titanium dioxide: ab initio calculations for pure and anion-doped material
- Creator: Hossain, Faruque M. , Sheppard, Leigh , Nowotny, Janusz , Murch, Graeme E.
- Resource Type: journal article
- Date: 2008
Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺
- Creator: Page, Alister J. , Wilson, David J. D. , von Nagy-Felsobuki, Ellak I.
- Resource Type: journal article
- Date: 2007
Clean and metal-doped bundles of boron-carbide nanotubes: a density functional study
- Creator: Ponomarenko, O. , Radny, M. W. , Smith, P. V.
- Resource Type: journal article
- Date: 2007
Small-radius clean and metal-doped boron carbide nanotubes: a density functional study
- Creator: Ponomarenko, Olena , Radny, M. W. , Smith, P. V.
- Resource Type: journal article
- Date: 2006
Ab initio calculations of the electronic structure and bonding characteristics of LaB₆
- Creator: Hossain, Faruque M. , Riley, Daniel P. , Murch, Graeme E.
- Resource Type: journal article
- Date: 2005
Phosphine adsorption and dissociation on the Si(001) surface: an ab initio survey of structures
- Creator: Warschkow, O. , Wilson, H. F. , Marks, N. A. , Schofield, S. R. , Curson, N. J. , Smith, P. V. , Radny, M. W. , McKenzie, D. R. , Simmons, M. Y.
- Resource Type: journal article
- Date: 2005