Browsing by Author "Sürücü, Gökhan"
Now showing items 1-16 of 16
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An ab initio Study of Cr and Mn Doped MAX Phase TiMSiB
Yıldız, Buğra; Sürücü, Gökhan; Erkişi, Aytaç (Institute of Electrical and Electronics Engineers Inc., 2019)MAX phases, which are widely studied experimentally and theoretically, have general formula of M(n1)AXn, where M is transition metals, A is A group element and X is C and N. In this study, the structural, mechanical and ... -
Anisotropic mechanical properties of Tl4Ag18Te11 compound with low thermal conductivity
Gencer, Ayşenur; Sürücü, Özge; Sürücü, Gökhan; Deligöz, Engin (Academic Press Inc., 2020)The anisotropic mechanical properties of Tl4Ag18Te11 compound was investigated elaborately for the first time by using Density Functional Theory calculations with the Vienna Ab-initio Simulation Package in this work. ... -
Complex nodal structure phonons formed by open and closed nodal lines in CoAsS and Na2CuP solids
Ding, Guangqian; Sun, Tingting; Sürücü, Gökhan; Sürücü, Özge; Gencer, Ayşenur; Wang, Xiaotian (Royal Society of Chemistry, 2022)Topological phononic states with nodal lines not only have updated our knowledge of the phases of matter in a fundamental way, but also have become a major frontier research direction in condensed matter physics. From a ... -
Effect of Hydrogen Doping to MgTiH3 Perovskite Type Hydride to Enhance Hydrogen Storage Properties
Gencer, Ayşenur; Sürücü, Gökhan (Institute of Electrical and Electronics Engineers Inc., 2019)MgTiH3 perovskite type hydride has been investigated for the hydrogen doping effect using the first principles calculation with the Vienna Ab-initio Simulation Package. The hydrogen doping positions have been determined ... -
Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data
Sürücü, Gökhan; Özışık, H.; Deligöz, E.; Shein, I.R.; Matovnikov, A.V.; Mitroshenkov, N.V.; Morozov, A.V.; Novikov, V.V. (Elsevier Ltd, 2021)The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily ... -
Equiatomic quaternary CoXCrAl (X = V, Nb, and Ta) Heusler compounds: Insights from DFT calculations
Dağ, Tuğçe Sevinç; Gencer, Ayşenur; Çiftçi, Yasemin; Sürücü, Gökhan (Elsevier, 2022)The half-metallic ferromagnets are likely materials to the spintronics systems for the next generation electronic devices. Among the half-metallic ferromagnetic materials, the equiatomic quaternary Heusler (EQH) compounds ... -
Experimental and theoretical investigation of the mechanical characteristics of sillenite compound: Bi12GeO20
Sürücü, Gökhan; Işık, Mehmet; Gencer, Ayşenur; Gasanly, Nizami (Elsevier Ltd, 2021)The present study reports the mechanical and elastic characteristics of Bi12GeO20 (BGO) compound by experimental nanoindentation measurements and density functional theory (DFT) calculations. X-ray diffraction pattern of ... -
The first principles investigation of structural, electronic, mechanical and lattice dynamical properties of the B and N doped M2AX type MAX phases Ti2AlB0.5C0.5 and Ti2AlN0.5C0.5 compounds
Sürücü, Gökhan; Erkişi, Aytaç (2018)Ti2AlB0.5C0.5 and Ti2AlN0.5C0.5 compounds which are called M2AX type MAX phases referred to as 211 and have hexagonal crystal structure with conform to P63/mmc space group, have been examined by using Generalized Gradient ... -
The investigation of electronic, anisotropic elastic and lattice dynamical properties of MAB phase nanolaminated ternary borides: M2AlB2 (M ¼ Mn, Fe and Co) under spin effects
Sürücü, Gökhan; Yıldız, Buğra; Erkişi, Aytaç; Wang, Xiaotian; Sürücü, Özge (Elsevier Ltd, 2020)In the present study, the structural, electronic, magnetic, anisotropic elastic and lattice dynamic properties of the ternary metal borides M2AlB2 (M=Mn, Fe and Co) known as MAB phases have been investigated by density ... -
Novel topological nodal lines and exotic drum-head-like surface states in synthesized CsCl-type binary alloy TiOs
Wang, Xiaotian; Ding, Guangqian; Cheng, Zhenxiang; Sürücü, Gökhan; Wang, Xiao-Lin; Yang, Tie (Elsevier Inc, 2020)Very recently, searching for new topological nodal line semimetals (TNLSs) and drum-head-like (DHL) surface states has become a hot topic in the field of physical chemistry of materials. Via first principles, in this ... -
Pnma metal hydride system LiBH: A superior topological semimetal with the coexistence of twofold and quadruple degenerate topological nodal lines
Zhou, Feng; Ding, Guangqian; Cheng, Zhenxiang; Sürücü, Gökhan; Chen, Hong; Wang, Xiaotian (Institute of Physics Publishing, 2020)To date, a handful of topological semimetals (TMs) with multiple types of topological nodal line (TNL) states have been theoretically predicted in novel materials. However, their TNLs are often affected by many factors, ... -
Pressure and spin effect on the stability, electronic and mechanic properties of three equiatomic quaternary Heusler (FeVHfZ, Z = Al, Si, and Ge) compounds
Sürücü, Gökhan; Gencer, Ayşenur; Sürücü, Özge; Usanmaz, Demet; Candan, Abdullah (Elsevier Ltd, 2021)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 ... -
Rich topological nodal line bulk states together with drum-head-like surface states in NaAlGe with anti-PbFCl type structure
Wang, Xiaotian; Ding, Guangqian; Cheng, Zhenxiang; Sürücü, Gökhan; Wang, Xiao-Lin; Yang, Tie (Elsevier B.V., 2020)The band topology in condensed matter has attracted widespread attention in recent years. Due to the band inversion, topological nodal line semimetals (TNLSs) have band crossing points (BCPs) around the Fermi level, forming ... -
Rich topological nodal line bulk states together with drum-head-like surface states in NaAlGe with anti-PbFCl type structure
Wang, Xiaotian; Ding, Guangqian; Cheng, Zhenxiang; Sürücü, Gökhan; Wang, Xiao-Lin; Yang, Tie (Elsevier B.V., 2020)The band topology in condensed matter has attracted widespread attention in recent years. Due to the band inversion, topological nodal line semimetals (TNLSs) have band crossing points (BCPs) around the Fermi level, forming ... -
The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2
Yıldız, Buğra; Erkişi, Aytaç; Sürücü, Gökhan (Elsevier Ltd, 2022)In this study, magnetic and electronic nature, optical behavior, and elasticity properties of YMnS2 compound have been investigated by using density functional theory (DFT). The compound belongs to the chalcopyrite family ... -
Topological nodal line phonons: Recent advances in materials realization
Wang, Xiaotian; Yang, Tie; Cheng, Zhenxiang; Sürücü, Gökhan; Wang, Jianhua; Zhou, Feng; Zhang, Zeying; Zhang, Gang (AIP Publishing, 2022)The topological phenomenon has been extensively studied in condensed matter physics and has attracted much attention in many different fields. Like electrons, phonons can also be studied using critical theorems and topology ...
