scholarly journals Stability and electronic structure of hydrogen vacancies in ADP: hybrid DFT with vdW correction

RSC Advances ◽  
2018 ◽  
Vol 8 (13) ◽  
pp. 6931-6939 ◽  
Author(s):  
Tingting Sui ◽  
Yafei Lian ◽  
Mingxia Xu ◽  
Lisong Zhang ◽  
Yanlu Li ◽  
...  

Hybrid DFT calculations with vdW correction well explain the defect-induced conductivity break of ADP in the high-temperature region.

1976 ◽  
Vol 15 (9) ◽  
pp. 1813-1814 ◽  
Author(s):  
Masayuki Nagao ◽  
Goro Sawa ◽  
Masahiko Fukui ◽  
Masayuki Ieda

1975 ◽  
Vol 30 (9-10) ◽  
pp. 688-695 ◽  
Author(s):  
J. B. Clark ◽  
Klaus-Jürgen Range

ZnAs2 and CdAs2 decompose at high pressure and temperature. The determined decomposition boundaries are presented. From synthesis experiments in the systems Cd3As2—As and Zn3As2—As, the decomposition products were found to be mixtures of CdAs + As and ZnAs + As. The high pressure phases CdAs and ZnAs are orthorhombic, space group D152h — Pbca, with αo = 5.993 A, bo = 7.819 A, co = 8.010 Å and αo = 5.679 A, bo = 7.277 A, co = 7.559 Å, respectively. Further phases are recovered from the high temperature region at high pressure.


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