Professor Oganov's multidisciplinary research is centred on theoretical and computational physics. Development of simulation methodologies and their application to studies of minerals at high pressures and temperatures, and to design of new materials. Understanding the factors governing the structure and properties of solids, their structural, electronic, and magnetic transitions. My group pursues research on several projects. Among the highlights of our research are:

1. USPEX: Novel Method for Crystal Structure Prediction (EPSL 2006, J.Chem.Phys. 2006, Comp.Phys.Comm. 2006).
   
2. Joint theoretical/experimental discovery of MgSiO3 post-perovskite, the main mineral of the Earth's D'' layer (Nature 2004). This discovery has been confirmed by a number of independent studies. 
   
3. First theoretical studies of the rheology of MgSiO3 perovskite and post-perovskite (Nature 2005) based on first-principles metadynamics, and a new interpretation of the seismic anisotropy of the Earth's D" layer. Prediction of a polytypic series of structures between perovskite and post-perovskite, possible new mantle minerals, experimentally confirmed by O.Tschauner in 2008.
   
4. Ab initio phase diagrams of Earth-forming minerals (Nature, PNAS, PRL, Phys.Rev.B, J.Chem.Phys., 2003-2006).
   
5. Mineral physics interpretation of seismic tomography in terms of temperature distribution in the Earth's mantle (Nature 2001). Thermal model of the Earth's mantle (EMU Lecture Notes 2002).  
   
6. Advanced pressure calibration methods for experiments in diamond anvil cells, and novel P-T pressure scales (DAN 2003, 2006; PRB 2007).
7. Discovery of novel high-pressure phases of the elements - partially ionic phase of boron (Nature, February 2009) and transparent insulating phase of sodium (Nature, March 2009). Prediction and elucidation of pressure-induced structural transitions in silane (PRL 2009), germane (PRL 2008), carbon (PRL 2009), nitrogen (PRL 2009).
8. Development of a method for quantifying and visualizing energy landscapes (J.Chem.Phys. 2009).

Research Highlights 
On-line research highlights
New Minerals
USPEX Method

Selected Publications 

20. Li Q., Oganov A.R., Wang H., Wang H., Xu Y., Cui T., Ma Y., Mao H.-K., Zou G. (2009). Superhard monoclinic polymorph of carbon. Phys. Rev. Lett. 102, 175506. (pdf-file).

19. Oganov A.R., Valle M. (2009). How to quantify energy landscapes of solids. J. Chem. Phys. 130, 104504. (pdf-file).

18. Ma Y., Eremets M.I., Oganov A.R., Xie Y., Trojan I., Medvedev S., Lyakhov A.O., Valle M., Prakapenka V. (2009). Transparent dense sodium. Nature 458, 182-185. (pdf-file, Supporting Online Material).

17. Martinez-Canales M., Oganov A.R., Lyakhov A., Ma Y., Bergara A. (2009). Novel structures of silane under pressure. Phys. Rev. Lett. 102, 087005. (pdf-file).

16. Ma Y., Oganov A.R., Xie Y., Li Z., Kotakoski J. (2009). Novel high pressure structures of polymeric nitrogen. Phys. Rev. Lett. 102, 065501. (pdf-file).

15. Ma Y., Wang Y., Oganov A.R. (2009). Absence of superconductivity in the novel high-pressure polymorph of MgB2. Phys. Rev. B79, 054101. (pdf-file).

14. Oganov A.R., Chen J., Gatti C., Ma Y.-Z., Ma Y.-M., Glass C.W., Liu Z., Yu T., Kurakevych O.O., Solozhenko V.L. (2009). Ionic high-pressure form of elemental boron. Nature 453, 863-867. (pdf-file, Supporting Online Material).

13. Gao G., Oganov A.R., Bergara A., Martinez-Canalez M., Cui T., Iitaka T., Ma Y., Zou G. (2008). Superconducting high pressure phase of germane. Phys. Rev. Lett. 101, 107002 (pdf-file).

12. Ma Y.-M., Oganov A.R., Glass C.W. (2007). Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations. Phys. Rev. B76, art. 064101 (pdf-file).

11. Dorogokupets P.I., Oganov A.R. (2007). Ruby, metals, and MgO as alternative pressure scales: A semiempirical description of shock-wave, ultrasonic, x-ray, and thermochemical data at high temperatures and pressures. Phys. Rev. B75, art. 024115 (pdf-file; extended PVT-tables for pressure calibration).

10. Martonák R., Donadio D., Oganov A.R., Parrinello M. (2006). Crystal structure transformations in SiO2 from classical and ab initio metadynamics. Nature Materials 5, 623-626 (pdf-file).

9. Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary algorithms: principles and applications. J. Chem. Phys. 124, art. 244704 (pdf-file).

8. Ghose S., Krisch M., Oganov A.R., Beraud A., Bossak A., Gulve R., Seelaboyina R., Yang H., Saxena S.K. (2006). Lattice dynamics of MgO at high pressure: theory and experiment. Phys. Rev. Lett. 96, 035507 (pdf-file).

7. Oganov A.R., Glass C.W., Ono S. (2006). High-pressure phases of CaCO3: crystal structure prediction and experiment. Earth Planet. Sci. Lett. 241, 95-103 (pdf-file).

6. Oganov A.R., Martonák R., Laio A., Raiteri P., Parrinello M. (2005). Anisotropy of Earth’s D” layer and stacking faults in the MgSiO3 post-perovskite phase. Nature 438, 1142-1144 (pdf-file).

5. Oganov A.R., Ono S. (2005). The high pressure phase of alumina and implications for Earth’s D” layer. Proc. Natl. Acad. Sci. 102, 10828-10831 (pdf-file).

4. Oganov A.R., Gillan M.J., Price G.D. (2005). Structural stability of silica at high pressures and temperatures. Phys. Rev. B71, art. 064104 (pdf-file).

3. Oganov A.R., Ono S. (2004). Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer. Nature 430, 445-448. (pdf-file).

2. Dorogokupets P.I. & Oganov A.R. (2003). Equations of state of Cu and Ag and the revised ruby pressure scale. Doklady Earth Sciences 391A, 854-857. (pdf-file)

1. Oganov A.R., Brodholt J.P., Price G.D. (2001).  The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle. Nature 411, 934-937. (pdf-file).