Project supported by the National Natural Science Foundation of China(Grant Nos.11347199,11072225,10874141,and 10974160);the Specialized Research Fund for Doctoral Program of Higher Education of China(Grant No.20130184120028);the National Basic Research Program of China(GrantNo.2011CB808201);the Fundamental Research Funds for the Central Universities,China(Grant Nos.SWJTU112T23 and 2682013CX054)
First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the ...