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Author

Ali H. Mohammed

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Open access Oct 2026

First-Principles Investigation of Oxygen Vacancy Defects and Strain Engineering on the Electronic Structure and Magnetic Ordering in Perovskite SrTiO3: A DFT+U Framework

Perovskite strontium titanate (SrTiO3) is a model material system for the investigation of correlated electron effects, emergent interface properties, and functional spintronics. A prototypical non-magnetic band insulator SrTiO3, on the other hand, is often associated with defect-induced d0 ferromagnetism through intri...

Ali H. Mohammed, Ahmed Mohammed Khudhur, Tayeb Hamad Hasan · 0 citations
Open access Oct 2026

Computational Investigation of the Structural, Vibrational, Electronic, and Thermodynamic Properties of Carbon Disulfide (CS₂) Using the PM3 Semi-Empirical Method

Carbon disulfide (CS₂) is a linear molecule that has attracted significant attention in computational chemistry because of its distinctive structural, vibrational, electronic, and thermodynamic characteristics. In the present work, these properties were systematically investigated using the PM3 semi-empirical method im...

Tayeb Hamad Hasan, Ali H. Mohammed, Ahmed Ibrahim Farhan · 0 citations

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