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Article Citation - WoS: 45Citation - Scopus: 43Investigation of Structural, Electronic, Magnetic and Lattice Dynamical Properties for Xcobi (x: Ti, Zr, Hf) Half-Heusler Compounds(Elsevier, 2020) Surucu, Gokhan; Isik, Mehmet; Candan, Abdullah; Wang, Xiaotian; Gullu, Hasan HuseyinStructural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds have been investigated according to density functional theory and generalized gradient approximation. Among alpha, beta and gamma structural phases, gamma-phase structure has been found as the most stability characteristics depending on the calculated formation enthalpies, energy-volume dependencies and Cauchy pressures. Energy-volume plots of possible magnetic orders of gamma-phase XCoBi compounds have been analyzed and the most stable order has been found as paramagnetic nature. The theoretical studies on gamma-phase structures resulted in band gap energies of 0.96, 0.99 and 0.98 eV for TiCoBi, ZrCoBi and HfCoBi semiconducting compounds, respectively. Born-Huang criteria applied on elastic constants of interest compounds has indicated that gamma-phase is also mechanically stable for all studied compounds. In addition, various mechanical, lattice dynamical and thermodynamical parameters of XCoBi compounds have been calculated in the present study.Article Citation - WoS: 8Citation - Scopus: 8Complex Nodal Structure Phonons Formed by Open and Closed Nodal Lines in Coass and Na2cup Solids(Royal Soc Chemistry, 2022) Ding, Guangqian; Sun, Tingting; Surucu, Gokhan; Surucu, Ozge; Gencer, Aysenur; Wang, XiaotianTopological 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 mathematical perspective, nodal line phonons can be divided into open and closed types. The present attempt is a report on the coexistence of such open and closed nodal line phonons in two realistic solids, CoAsS and Na2CuP, based on first-principles calculations. Furthermore, it is shown that the closed and the open nodal line states in CoAsS and Na2CuP have touching points and can form a complex nodal structure phonon in a momentum space. Due to the topologically non-trivial behavior of the complex nodal structure in both phonons, evident phononic surface states occur in the projected surfaces of both materials. In this way, these states, arising from the projected crossing points, can benefit experimental detection in follow-up studies. It has been stated that the open and closed nodal line states are formed by the crossings of two phonon branches and, hence, these two types of nodal line phonons are coupled with each other. The results obtained here could be considered as a breakthrough in clearly demonstrating the coexistence of the open and closed nodal line states in phonons and, for this reason, may inspire researchers seeking materials with such topological states in other bosons, such as photons.Article Citation - WoS: 8Citation - Scopus: 8The Investigation of Electronic Nature and Mechanical Properties Under Spin Effects for New Half-Metallic Ferromagnetic Chalcogenides Ag3crx4< (x = S, Se, and Te)(Elsevier, 2021) Erkisi, Aytac; Yildiz, Bugra; Wang, Xiaotian; Isik, Mehmet; Ozcan, Yusuf; Surucu, GokhanThis study presents the electronic and mechanical characteristics of ternary silver-based Ag3CrX4 (X = S, Se, and Te) chalcogenides having simple cubic crystalline structure (SC), conforming P4-3m (space group: 215) that are studied under the spin-polarized Generalized Gradient Approach (GGA) within the framework of the Density Functional Theory (DFT). The stable magnetic phase has been determined as the ferromagnetic (FM) phase for all studied systems. Then, phase stability, mechanical, thermal and electronic characteristics of Ag3CrX4 chalcogenides have been reported. In the calculated spin polarized electronic band structures for Ag3CrX4 chalcogenides, as an indicator of half-metallic behavior, metallicity has been observed in the majority spin channel, while indirect band gaps (1.04 eV for Ag3CrS4, 1.10 eV for Ag3CrSe4, and 1.25 eV for Ag3CrTe4) have been determined in the minority spin channel. Moreover, Ag3CrX4 chalcogenides have been found as thermodynamically stable and structurally synthesizable considering the calculated negative formation enthalpies. Elastic constants of studied chalcogenides satisfying Born-Huang criteria's pointed out the mechanical stability of materials. The predicted mechanical properties determined with elastic constants revealed that Ag3CrX4 chalcogenides belong to soft and ductile material family.
