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Article Citation - WoS: 1Citation - Scopus: 1Ab Initio Study of Structural and Electronic Properties of Single Crystal and Core/Shell Ii-Vi Semiconductor Nanowires(Elsevier, 2016) Pekoz, R.Structural and electronic properties of pristine and H-passivated wurtzite type ZnSe, ZnTe nanowires and ZnX/ZnY (X = Se(Te) and Y = Te(Se)) core/shell nanowires oriented along the [0001] direction have been investigated using first-principles calculations. The changes in the electronic structure of the nanowires due to the quantum confinement and morphology have been searched. Quantum confinement increases the band gap energy as the diameters of ZnSe and ZnTe nanowires decrease. Both homostructured and heterostructured nanowires are found to show a semiconducting character with direct band gaps at Gamma-point. Changing the morphology from homostructured nanowires to heterostructured core/shell nanowires has an important impact on the electronic structure. For instance, the charge separation of electrons and holes along the infinite direction of core/shell nanowires shows a strong preference for electron(hole) states localized inside ZnSe(ZnTe) regions. (C) 2016 Elsevier B.V. All rights reserved.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.
