Theoretical investigation of bonding in diaspore

European Journal of Mineralogy

Volumn 13, Issue 2, 2001, Pages 343-349

  Winkler, B ^a   Hytha, M ^a   Pickard, C ^a   Milman, V ^a   Warren, M ^a   Segall, M ^a  

^a UNIVERSITY OF KIEL   (Germany)

Author keywords

AIOOH; Density functional theory; Diaspore; High pressure

Indexed keywords

ELECTRONIC STRUCTURE; HYDROGEN BONDS; REFRACTORY MATERIALS; X RAY DIFFRACTION;

AIOOH; DIASPORE; HIGH PRESSURE; HIGH-PRESSURE X-RAY DIFFRACTIONS; POPULATION ANALYSIS; THEORETICAL INVESTIGATIONS; X-RAY DIFFRACTION STUDIES;

DENSITY FUNCTIONAL THEORY;

BULK MODULUS; DENSITY; DIASPORE; HIGH PRESSURE; HYDROGEN; STABILITY ANALYSIS;

EID: 0035047802     PISSN: 09351221     EISSN: None     Source Type: Journal    
DOI: 10.1127/0935-1221/01/0013-0343     Document Type: Article

References (35)

1. Pseudopotentials that work: From H to Pu
2. A single crystal neutron diffraction study of diaspore, A1O(OH)
3. A thermodynamic analysis of the system thermal expansion, and compressibility data for selected phases
4. The equilibrium of diaspore-corundum at high pressures
5. 2
6. Generalized gradient theory for silica phase transitions
7. Role of nonlocal exchange-correlation in activated adsorption
8. Thermoelastic properties of beryl, topaz, diaspore, sanidine and periclase
9. Crystal structure refinement and electron density distribution in diaspore
10. Inhomogeneous electron gas
11. Volume behaviour of hydrous minerals at high pressure and temperature: II. Compressibilities of lawsonite, clinozoisite and epidote
12. The density functional formalism, its applications and prospects
13. Efficacious form for model pseudopotentials
14. Self-consistent equations including exchange and correlation effects
15. Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
16. Energy density functional theory of many electron systems
17. Groundstate properties of Fe, Co, Ni and their monoxides: Results of the generalized gradient approximation
18. High pressure x-ray diffraction study of diaspore
19. Electronic structure, properties, and phase stabilities of inorganic crystals: A pseudopotential plane-wave study
20. Special points for Brillouin-zone integration
21. Volume behavior of hydrous minerals at high pressure and temperature: I. Thermal expansion of lawsonite, zoisite, clinozoisite, and diaspore
22. Iterative minimisation techniques for ab initio total energy calculations -molecular dynamics and conjugate gradients
23. Generalized gradient approximation made simple
24. Hydrogen reduction of ruby at high pressure: Implication for claims of metallic hydrogen
25. The vibrations of protons in minerals: Hydroxyl, water and ammonium
26. Analysis of atomic orbital basis sets from the projection of plane-wave results
27. Population analysis of plane-wave electronic structure calculations of bulk materials
28. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
29. Pressure-induced changes in the bonding and orientation of hydrogen in FeOOH-goethite
30. The influence of pressure on the OH valence vibration of zoisite
31. Ab initio total energy study of brucite, diaspore and hypothetical hydrous wadsleyite
32. The compression of diaspore, AlO(OH) at room temperature up to 27 GPa