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Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods

https://doi.org/10.1007/s10853-022-07186-9

Karabin, Mariia; Mondal, Wasim Raja; Östlin, Andreas; Ho, Wai-Ga D.; Dobrosavljevic, Vladimir; Tam, Ka-Ming; Terletska, Hanna; Chioncel, Liviu; Wang, Yang; Eisenbach, Markus (June 2022, Journal of Materials Science)

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Role of V-V dimers on structural, electronic, magnetic, and vibrational properties of ${VO}_{2}$ by first-principles simulations and Raman spectroscopic analysis

https://doi.org/10.1103/PhysRevB.103.214107

Mondal, Wasim Raja; Evlyukhin, Egor; Howard, Sebastian A.; Paez, Galo J.; Paik, Hanjong; Schlom, Darrell G.; Piper, Louis F.; Lee, Wei-Cheng (June 2021, Physical Review B)

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