Browsing by Author "Yamcicier, Cagatay"
Now showing items 1-8 of 8
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Ab-initio study of structural, electronic, elastic, phonon properties, and phase transition path of sodium selenite
Kürkçü, Cihan; Al, Selgin; Yamcicier, Cagatay (Elsevier B.V., 2020)The effects of pressure on structural, elastic, electronic, and vibrational properties of NaSe are studied using the SIESTA method. The dimensionless ratio, bulk modulus, elastic constants, Shear and Young modulus, and ... -
Investigation of structural and electronic properties of beta-HgS: Molecular dynamics simulations
Kurkcu, Cihan; Selgin, A. L.; Merdan, Ziya; Yamcicier, Cagatay; Ozturk, Hulya (ELSEVIER SCIENCE BV, 2018)The pressure induced phase transition of beta-HgS is studied using an ab initio molecular dynamics simulation. The structural phase transformation from the zinc-blende structure to the NaCl-type structure (space group Fm ... -
Pressure-induced phase transitions, electronic, elastic and vibrational properties of zinc oxide under high pressure
Kurkcu, Cihan; Merdan, Ziya; Yamcicier, Cagatay (INDIAN ASSOC CULTIVATION SCIENCE, 2019)In this work, the crystal structure of the ZnO was studied under high hydrostatic pressure using ab initio calculations. Pressure-volume relationships and structural transitions in ZnO were investigated using Siesta method. ... -
Structural and electronic properties of BiOF with two-dimensional layered structure under high pressure: Ab initio study
Canpolat, Mehmet; Kurkcu, Cihan; Yamcicier, Cagatay; Merdan, Ziya (PERGAMON-ELSEVIER SCIENCE LTD, 2019)In this work, the crystal structure of the BiOF is studied under high hydrostatic pressure using ab initio calculations. Pressure-volume relationships and structural transitions are investigated using Siesta method. A ... -
Structural evolution and electronic properties of CaS: An ab initio study
Kurkcu, Cihan; Yamcicier, Cagatay; Kurban, Mustafa (ELSEVIER SCIENCE BV, 2019)CaS crystallizes in cubic NaCl (B1) type structure with symmetry Fm (3) over barm. In this work, the structural and electronic properties of CaS were investigated by considering the Density Functional calculations within ... -
Structural phase transition and electronic properties of CaO under high pressure
Kurkcu, Cihan; Merdan, Ziya; Yamcicier, Cagatay (IOP PUBLISHING LTD, 2018)The crystal structure of the CaO compound is studied up to 300 GPa under high hydrostatic pressure using the density functional theory (DFT) with the generalized gradient approximation (GGA). Pressure-volume relationships, ... -
A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH3: ab initio calculations
Kurban, Mustafa; Kurkcu, Cihan; Yamcicier, Cagatay; Goktas, Fahrettin (IOP PUBLISHING LTD, 2019)In this study, the structural phase transition and optoelectronic properties of perovskite-hydride MgFeH3 under high pressure have been performed by ab initio calculations based on GGA-PBE functional. The phase transitions ... -
A study of structural, electronic, elastic, phonon properties, and transition mechanism of wurtzite CdTe under high pressure
Yamcicier, Cagatay; Kürkçü, Cihan; Merdan, Ziya (Elsevier, 2020)Ab initio computational methods based on density functional theory to study the structural, electronic, elastic and phonon properties of Cadmium Telluride (CdTe) were applied. SIESTA method was used for calculations with ...
