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We performed calculations of momentum distributions of annihilating electron-positron pairs in various fully relaxed vacancy defects in SiC. We used self-consistent two-component density functional theory schemes to find the electronic and positronic densities and wave functions in the considered systems. Using the one-dimensional momentum distributions (Doppler-broadened annihilation radiation line shapes) we calculated the line-shape parameters S and W. We emphasize the effect of the experimental resolution and the choice of the integration ranges for the S and W parameters on the distributions of the points corresponding to different defects in the S(W) plot. We performed calculation for two polytypes of SiC, 3C, and 6H and showed that for silicon vacancies and clusters containing this defect there were no significant differences between the Doppler spectra. The results of the Doppler spectra calculations were compared with experimental data obtained for n-type 6H-SiC samples irradiated with 4-MeV Au ions. We observed a good general agreement between the measured and calculated points.
Jian Wang, Matthias Finger, Qian Wang, Yiming Li, Matthias Wolf, Varun Sharma, Yi Zhang, Konstantin Androsov, Jan Steggemann, Leonardo Cristella, Xin Chen, Davide Di Croce, Arvind Shah, Rakesh Chawla, João Miguel das Neves Duarte, Tagir Aushev, Tian Cheng, Yixing Chen, Werner Lustermann, Andromachi Tsirou, Alexis Kalogeropoulos, Andrea Rizzi, Ioannis Papadopoulos, Paolo Ronchese, Hua Zhang, Siyuan Wang, Jessica Prisciandaro, Peter Hansen, Tao Huang, David Vannerom, Michele Bianco, Sebastiana Gianì, Kun Shi, Wei Shi, Abhisek Datta, Wei Sun, Jian Zhao, Thomas Berger, Federica Legger, Bandeep Singh, Ji Hyun Kim, Donghyun Kim, Dipanwita Dutta, Zheng Wang, Sanjeev Kumar, Wei Li, Yong Yang, Geng Chen, Yi Wang, Ajay Kumar, Ashish Sharma, Georgios Anagnostou, Joao Varela, Csaba Hajdu, Muhammad Ahmad, Ekaterina Kuznetsova, Ioannis Evangelou, Matthias Weber, Muhammad Shoaib, Milos Dordevic, Vineet Kumar, Francesco Fiori, Quentin Python, Meng Xiao, Sourav Sen, Viktor Khristenko, Xiao Wang, Kai Yi, Jing Li, Rajat Gupta, Zhen Liu, Muhammad Waqas, Hui Wang, Seungkyu Ha, Maren Tabea Meinhard, Giorgia Rauco, Ali Harb, Benjamin William Allen, Long Wang, Pratyush Das, Miao Hu, Anton Petrov, Xin Gao, Chen Chen, Valérie Scheurer, Giovanni Mocellin, Muhammad Ansar Iqbal, Lukas Layer