(1). 氢化物具有较低的金属化压力，是目前最接近室温超导的一类材料，受到了超导领域的广泛重视。目前不同氢化物之间预测的超导转变温度有很大的差异性，揭示组分-结构-超导转变温度的内在联系，将有助于理解加深氢化物超导机制。本项目对S-H,P-H,Ca-H,Si-H等含氢化合物，系统地计算不同高压相的电子、声子结构，用enatom方法分析电声相互作用。主要探讨：氢元素对于电声效应的独特贡献; 氢以外的重元素是如何影响超导电性的；除了电声耦合是否还有其他超导机制起作用。.(2). 铁基超导是另一个热点，其中1144体系独特在无需掺杂就可获得30 K的超导转变温度，对其研究有助于铁基超导机制的理解。本项目将对1144体系中的CaAFe4As4和SrAFe4As4进行结构参数优化，电子结构和磁基态的分析，并结合最大局域化wannier函数得到的材料模型哈密顿量，然后再进行理论分析，探讨超导配对机制。

1. Hydrides have low pressure to become metal, and they are most promising room temperature superconductor. However, currently different hydrides have quite different predicted superconducting transition temperature, so to reveal the relation between composition, structure, Tc is important for understanding the machanism of superconducting in hydrides under high pressure. For hydrides like S-H,P-H,Ca-H,Si-H etc, we want systematically study their electronic and phonon structure of different high-pressure phases, and utilizing linear response method to analyze electron-phonon coupling. We mainly focus on questions: The unique role played by hydrogen atom in electron-phonon coupling; The validity of first-principle calculation for hydrides superconductors; What key features that cubic bcc structure brings to electronic and phonon structure benefit high Tc, and whether it is universal that can be generalized to search better structure; Besides electron-phonon coupling, whether there are other superconducting mechanisms which are also important to hydrides superconductors..2. Iron based superconductor is another hot area. For iron based 1144 system, after optimizing their structure parameter, we will use full potential WIEN2K software to systematically calculate electronic structures and ground state magnetic structures, and combine maximal localized wannier function to obtain realistic model hamiltonians. Then, we will perform theoretical analysis, to address possible pairing mechanism.