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Prediction of stable metallic compounds LiH8, LiH6 and LiH2

Structure of superhard graphite:

Theoretical/experimental discovery of a transparent high-pressure phase of sodium:

Theoretical/experimental discovery of a new superhard and partially ionic phase of boron:

Prediction of a superconducting state (with Tc=64 K) in germane, GeH4:

Evolutionary methodology for crystal structure prediction:







Discovery of the post-perovskite phase of MgSiO3:

Discovery of a new high-pressure phase of alumina, Al2O3:

Prediction of anomalous mechanism of plastic deformation of MgSiO3 post-perovskite and perovskite, and implications for the anisotropy of Earth's deep mantle:
Papers on this theme:

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).

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

Glass C.W., Oganov A.R., Hansen N. (2006). USPEX – evolutionary crystal structure prediction. Comp. Phys. Comm. 175, 713-720 (pdf-file).

Martonak R., Oganov A.R., Glass C.W. (2007). Crystal structure prediction and simulations of structural transformations: metadynamics and evolutionary algorithms. Phase Transitions 80, 277-298 (pdf-file).

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).

Oganov A.R., Ma Y., Glass C.W., Valle M. (2007). Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications. Psi-k Newsletter, number 84, Highlight of the Month, 142-171 (pdf-file).

Oganov A.R., Glass C.W. (2008). Evolutionary crystal structure prediction as a tool in materials design. J. Phys.: Cond. Mattter 20, art. 064210 (invited paper) (pdf-file).

Ma Y., Oganov A.R., Xie Y. (2008). High pressure structures of lithium, potassium, and rubidium predicted by ab initio evolutionary algorithm. Phys. Rev. B78, 014102 (pdf-file).

Oganov A.R., Ono S., Ma Y., Glass C.W., Garcia A. (2008). Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in the Earth's lower mantle. Earth Planet. Sci. Lett. 273, 38-47 (pdf-file).

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).

Valle M., Oganov A.R. (2008). Crystal structure classifier for an evolutionary algorithm structure predictor. IEEE Symposium on Visual Analytics Science and Technology (October 21 - 23, Columbus, Ohio, USA), pp. 11- 18 (pdf-file).

Hu C.H., Oganov A.R., Wang Y.M., Zhou H.Y., Lyakhov A., Hafner J. (2008). Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations. J. Chem. Phys. 129, art. 234105. (pdf-file).

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).

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).

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).

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).

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).

Schönborn S., Goedecker S., Roy S., Oganov A.R. (2009). The performance of minima hopping and evolutionary algorithms for cluster structure prediction. J. Chem. Phys. 130, 144108. (pdf-file).

Wang H., Li Q., Li Y., Cui T., Oganov A.R., Ma Y. (2009). Ultra-incompressible phases of tungsten dinitride predicted from first principles. Phys. Rev. B79, 132109. (pdf-file).

Hu C.H., Oganov A.R., Zhou H.Y., Hafner J. (2009). Insulating states of LiBeH3 under extreme compression. Phys. Rev. B79, 134116. (pdf-file).

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).
Papers on this theme:

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).
Papers on this theme:

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).

Ono S. & Oganov A.R. (2005). In situ observations of phase transition between perovskite and CaIrO3-type phase in MgSiO3 and pyrolitic mantle composition. Earth and Planetary Science Letters 236, 914-932 (pdf-file).
Papers on this theme:

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).

Ono S., Oganov A.R., Koyama T., Shimizu H. (2006). Stability and compressibility of high-pressure phase of Al2O3 up to 200 GPa: implications for electrical conductivity at the base of the lower mantle. Earth Planet. Sci. Lett. 246, 326-335 (pdf-file).
Papers on this theme:

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).

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).
Papers on this theme:

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).

Solozhenko V.L., Kurakevych O.O., Oganov A.R. (2008). On the hardness of a new boron phase, orthorhombic gamma-B28. J. Superhard Mater. 30, 428-429. (pdf-file).
Papers on this theme:

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).
Biographical articles and interviews:

Radio interviews and videolectures:  


Paper on this theme:

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

Zurek E., Hoffmann R., Ashcroft N.W., Oganov A.R., Lyakhov A.O. (2009). A little bit of lithium does a lot for hydrogen. Proc. Natl. Acad. Sci. 106, 17640-17643. (pdf-file, Supplementary Material)