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Article Citation - WoS: 5Citation - Scopus: 4Pressure and Spin Effect on the Stability, Electronic and Mechanic Properties of Three Equiatomic Quaternary Heusler (fevhfz, Z = Al, Si, and Ge) Compounds(Elsevier, 2021) Surucu, G.; Gencer, A.; Surucu, O.; Usanmaz, D.; Candan, A.In this paper, three equiatomic quaternary Heusler compounds -FeVHfZ (Z = Al, Si, and Ge) - are investigated for their structural, magnetic, electronic, mechanic, and lattice dynamic properties under pressure effect. These compounds are optimized for under three structural types and three magnetic phases: beta is the most stable structure with ferromagnetic phase. The electronic properties reveal that FeVHfAl is a half-metal, and that FeVHfSi and FeVHfGe are spin gapless semiconductors. In addition to electronic band structure, possible hybridization and partial density of states are presented. Furthermore, the mechanical properties are studied, and the three-dimensional direction-dependent mechanical properties are visualized under varying pressure effects. Our results reveal the half-metal and spin gapless semiconductor nature of the ferromagnetic FeVHfZ com-pounds, making them promising materials for spintronics applications.Article A Density Functional Theory Study on the Structural and Electronic Properties of Pbx< (x Plus y Plus z=2, 3) Clusters(World Scientific Publ Co Pte Ltd, 2018) Pekoz, Rengin; Erkoc, SakirThe structural and electronic properties of neutral ternary PbxSbySez clusters (x y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.
