High-Pressure Physics based on Density Functional Theory

For condensed matters, the crystal structure is the key information to understand its properties. Up to now, it is still difficult to determine the crystal structures of materials under extremely high pressure experimentally. Fortunately, recent developments in the methods for theoretical predictions such as USPEX (A. Oganov et al.) and Calypso (Yanming Ma et al.) et al., which provide an effective way in searching for new high-pressure phases, new super-hard materials and some other materials with desired physical (mechanical, electronic) properties. A lot of their predictions are in good agreement with experiment results and the results are published by the top journals such as Nature, Science, PRL et al. Both methods are interfaced with many DFT codes, such as VASP, Castep and Dmol3, which enable us to search for the global minimum of the enthalpy. I am experienced with these codes and attended the 2nd Workshop on Calypso 2014, and installed it in our group’s clusters successfully, what is more, two seniors from our group have joined A. Oganov’s group for Ph.D or Post-doctoral, so I can learn a lot from them. At my postgraduate level, I did some theoretical work about finding good catalysts, the formed research thoughts could do me a favor. In the next several years, I will do some work about the crystal structure prediction in my supervisor’s projects and explore the unknown properties. The stability of the structures under different pressures or temperatures could be tested by their phonon dispersions. Through the analysis of the projected band structures, density of states (DOS), and charge density differences at different pressures and temperatures, we might be able to explain the observed phenomena and know the electronic origins. Based on the results we get, a direction of designing new materials is gradually clear, so that we can achieve practical application value. This topic is very interesting, low cost, environmental-friendly, in addition, there is a lot of outstanding achievements these years. In 2011, the USA propose the “Materials genome project” to lead the experiment, which could shorten the preparation period of new materials. In 2012, Materials genome project is considered to be the key researching contents for “New materials special plan for China”.