First-principles calculation of the infrared spectrum of hematite

American Mineralogist

Volumn 93, Issue 7, 2008, Pages 1019-1027

  Blanchard, Marc ^a,b   Lazzeri, Michele ^b   Mauri, Francesco ^b   Balan, Etienne ^a,b  

^a INSTITUT DE RECHERCHE POUR LE DÉVELOPPEMENT   (France)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

Density functional theory; Infrared spectroscopy; Iron oxide

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; INFRARED SPECTROSCOPY; IRON METALLOGRAPHY; IRON OXIDES; QUANTUM THEORY; SINGLE CRYSTALS;

BORN EFFECTIVE CHARGE; ELECTRONIC AND MAGNETIC PROPERTIES; ELECTROSTATIC MODELING; FIRST-PRINCIPLES CALCULATION; HEMATITE PARTICLES; INFRARED REFLECTION SPECTRA; QUANTUM-MECHANICAL CALCULATION; VIBRATIONAL PROPERTIES;

HEMATITE;

ABSORPTION; ELECTRICAL PROPERTY; EXPERIMENTAL MINERALOGY; HEMATITE; INFRARED SPECTROSCOPY; MAGNETIC PROPERTY; SPECTRAL ANALYSIS; THEORETICAL STUDY; VIBRATION;

EID: 49549098562     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2008.2813     Document Type: Article

References (42)

1. Balan, E., Saitta, A.M., Mauri, F., and Calas, G. (2001) First-principles modeling of the infrared spectrum of kaolinite. American Mineralogist, 86, 1321-1330.
2. Balan, E., Lazzeri, M., Saitta, A.M., Allard, T., Fuchs, Y., and Mauri, F. (2005) First-principles study of OH stretching modes in kaolinite, dickite, and nacrite. American Mineralogist, 90, 50-60.
3. Balan, E., Lazzeri, M., Morin, G., and Mauri, F. (2006) First-principles study of the OH stretching modes of gibbsite. American Mineralogist, 91, 115-119.
4. Balan, E., Fritsch, E., Allard, T., and Calas, G. (2007) Inheritance vs. neoformation of kaolinite during lateritic soil formation: A case study in the middle Amazon basin. Clays and Clay Minerals, 55, 253-259.
5. Balan, E., Blanchard, M., Hochepied, J.-F., and Lazzeri, M. (2008) Surface modes in the infrared spectrum of hydrous minerals: the OH stretching modes of bayerite. Physics and Chemistry of Minerals, in press, DOI: 10.1007/s00269-008-0221-y.
6. Bandyopadhyay, A., Velev, J., Butler, W.H., Sarker, S.K., and Bengone, O. (2004) Effect of electron correlations on the electronic and magnetic structure of Tidoped α-hematite. Physical Review B, 69, 174429.
7. Baroni, S., de Gironcoli, S., Dal Corso, A., and Giannozzi, P. (2001) Phonons and related crystal properties from density-functional perturbation theory. Reviews of Modern Physics, 73, 515-561.
8. Bhagavantam, S. and Venkatarayuku, T. (1939) Raman effect in relation to crystal structure. Proceedings of the Indian Academy of Sciences A, 9, 224-258.
9. Chamritski, I. and Burns, G. (2005) Infrared- and Raman-active phonons of magnetite, meghemite, and hematite: A computer simulation and spectroscopic study. Journal of Physical Chemistry B, 109, 4965-4968.
10. Cococcioni, M. and de Gironcoli, S. (2005) Linear response approach to the calculation of the effective interaction parameters in the LDA + U method. Physical Review B, 71, 035105.
11. 3 using Mössbauer effect (Bonding parameters). Journal of Physics C: Solid State Physics, 4, 2386-2407.
12. Cowley, E.R. (1969) Symmetry properties of the normal modes of vibration of calcite and α-corundum. Canadian Journal of Physics, 47, 1381-1391.
13. 3. Physical Review B, 45, 8283-8287.
14. 3 to 50 kbars. Journal of Applied Physics, 51, 5362-5367.
15. Fritsch, E., Morin, G., Bedidi, A., Bonnin, D., Balan, E., Caquineau, S., and Calas, G. (2005) Transformation of haematite and Al-poor goethite to Al-rich goethite and associated yellowing in a ferralitic clay soil profile of the middle Amazon basin (Manaus, Brazil). European Journal of Soil Science, 56, 575-588.
16. Glotch, T.D., Christensen, P.R., and Sharp, T.G. (2006) Fresnel modeling of hematite crystal surfaces and application to Martian hematite spherules. Icarus, 181, 408-418.
17. King-Smith, R.D. and Vanderbilt, D. (1993) Theory of polarization of crystalline solids. Physical Review B, 47, 1651-1654.
18. 3 system. Physics Letters, 19, 103-104.
19. Kulik, H.J., Cococcioni, M., Scherlis, D.A., and Marzari, N. (2006) Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach. Physical Review Letters, 97, 103001.
20. 3 single crystals. Physical Review B, 39, 13478-13485.
21. Levinson, L.M. (1971) Temperature dependence of the weak ferromagnetic moment of hematite. Physical Review B, 3, 3965-3967.
22. Méheut, M., Lazzeri, M., Balan, E., and Mauri, F. (2007) Equilibrium isotopic fractionation between kaolinite, quartz, and water: Prediction from first-principles density-functional theory. Geochimica et Cosmochimica Acta, 71, 3170-3181.
23. 3. Physica Status Solidi (a), 41, 591-594.
24. Monkhorst, H.J. and Pack, J.D. (1976) Special points for Brillouin-zone integrations. Physical Reviews B, 13, 5188-5192.
25. 3 with added titanium. Physical Review, 78, 819-820.
26. Muller, J-P., Manceau, A., Calas, G., Allard, T., Ildefonse, P., and Hazemann, J.-L. (1995) Crystal-chemistry of kaolinite and Fe-Mn oxides: Relation with formation conditions of low-temperature systems. American Journal of Science, 295, 1115-1155.
27. 3. Physical Review B, 16, 1717-1721.
28. Perdew, J.P., Burke, K., and Emzerhof, M. (1996) Generalized gradient approximation made simple. Physical Review Letter, 77, 3865-3868.
29. 3 within the LSDA + U approach. Journal of Physics: Condensed Matter, 11, 2341-2349.
30. Rappe, A.M., Rabe, K.M., Kaxiras, E., and Joannopoulos, J.D. (1990) Optimized pseudopotentials. Physical Review B, 41, 1227-1230.
31. Rendon, J.L. and Serna, C.J. (1981) IR spectra of powder hematite: effects of particle size and shape, Clay Minerals, 16, 375-381.
32. Resta, R. (1994) Macroscopic polarization in crystalline dielectrics: The geometric phase approach. Reviews of Modern Physics, 66, 899-915.
33. 3. Physical Review Letter, 70, 1010-1013.
34. Rollmann, G., Rohrbach, A., Entel, P., and Hafner, J. (2004) First-principles calculation of the structure and magnetic phases of hematite. Physical Review B, 69, 165107.
35. 3. Physical Review B, 65, 064112.
36. Searle, C.W. and Dean, G.W. (1970) Temperature and field dependence of the weak ferromagnetic moment of hematite. Physical Review B, 1, 4337-4342.
37. 3 microcrystals in the infrared. Journal of Physics C: Solid State Physics, 20, 473-484.
38. 3 to 62 GPa. American Mineralogist, 87, 318-326.
39. Théveniaut, H. and Freyssinet, Ph. (1999) Paleomagnetism applied to lateritic profiles to assess saprolite and duricrust formations processes: the example of Mont Baduel profile (French Guiana). Palaeogeography, Palaeoclimatology, Palaeoecology, 148, 209-231.
40. Vanderbilt, D. (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Review B, 41, 7892-7895.
41. Velev, J., Bandyopadhyay, A., Butler, W.H., and Sarker, S. (2005) Electronic and magnetic structure of transition-metal-doped α-hematite. Physical Review B, 71, 205-208.
42. 3 particles. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 134, 281-297.