Gokhan Surucu

Gazi University · Department of Energy Systems Engineering

The structural, electronic, anisotropic elastic, and lattice dynamical properties of the M2AB (M = Ti, Zr, Hf; A = Al, Ga, In) compounds belong to the family of MAX phases have been investigated by accomplishing the first principles density functional theory (DFT) calculations with utilizing the generalizedegradient approximation (GGA). Structural...

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 consistent with the experimental data. The partial densities of states, band structure, Fermi surface, phonon dispersion cu...

In this paper, the hydrogen storage properties of the Li-decorated stable Hf 2 CF 2 MXene layer, obtained by the exfoliation of Al from Hf 2 AlC and F-termination, are considered by using first-principles calculations based on Density Functional Theory. First, the stability characteristics of the host structure (Hf 2 CF 2 layer) are examined by inv...

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 concepts, giving impetus to the birth of topological phonons. Among the topological phonons, the topological nodal line phonon...

A R T I C L E I N F O Handling Editor: Suleyman I. Allakhverdiev Keywords: MA 2 Z 4 monolayers Photocatalytic water splitting Density functional theory Machine learning force fields (MLFF) Electronic properties pH-dependent redox reaction levels A B S T R A C T In pursuit of environmentally friendly and effective photocatalytic materials for water...

An exhaustive investigation of the mechanical characteristics of CuSbSe2 thin films is conducted in this study by combining experimental nanoindentation methods with theoretical simulations. The Ab-initio Molecular Dynamics (AIMD) calculations are performed with the machine learning (ML) force fields. By employing the Vienna Ab-initio Simulation Pa...

This study examines the physical characteristics of Co2Te3O8 in the spiroffite structure using an ab initio approach. The optimization of the Co2Te3O8 structure, in both nonmagnetic and magnetic states, indicates that the magnetic state is more stable than the non-magnetic one. Thermodynamic properties under various temperatures and pressures, calc...

This study examines CdTe thin films deposited via RF magnetron sputtering, focusing on structural and optical properties. X-ray diffraction, Raman spectroscopy, and SEM assessed structural characteristics. Optical properties were analyzed through transmittance measurements from 10 to 300 K. Tauc plots and Varshni modeling revealed a temperature-dep...

In this study, the NiMo6Se8 Chevrel phase is analyzed using Density Functional Theory (DFT) and the Vienna Ab‐initio Simulation Package (VASP). The analysis focuses on the phase's structural, electrical, and mechanical characteristics to fill gaps in the current literature. The presence of a rhombohedral crystal structure confirms its thermodynamic...

This study investigates novel thin-film solar cells featuring CuSbSe 2 (CASe) with ZnSnO and ZnMgO windows in the layer superstrate structure. For glass/ITO/ZnMgO/CASe/Cu + Au, the J-V measurements reveal a short-circuit current density (J sc) of 19.4 mA/cm 2 , an open-circuit voltage (V oc) of 0.28 Volts, a fill factor (FF) of 39.14 %, and a power...

In this work, the band structure feature, charge carrier mobility, optical properties, and photocatalytic performance of platinum-based vacancy-ordered double perovskites Rb2PtX6 (X = Cl, Br, and I) are investigated. The results show the semiconducting character of all three materials with band gap values equal to 3.39 eV, 2.76 eV, and 1.45 eV, for...

This study investigates the photocatalytic water splitting performance for NixW6Se8(x=1,2,3,4)${\mathrm{N}}{{\mathrm{i}}_{\mathrm{x}}}{{\mathrm{W}}_6}{\mathrm{S}}{{\mathrm{e}}_8}\;( {x = 1, 2, 3, 4} )$ Chevrel phases with the chemical formula MxMo6Ch8, where M is a metal and Ch is a chalcogen, with x being 0, 1, 2, 3, or 4. Density Functional Theor...

In this study, the Li 5 AuP 2 compound is investigated in detail due to the unique chemical properties of gold that are different from other metals. Pressure is applied to the compound from 0 to 25 GPa to reveal its structural, mechanical, electronic, and dynamical properties using density functional theory (DFT). Within this pressure range, the co...

Topological phononic states with nodal lines have not only updated our knowledge of the phases of matter in a fundamental way, they have also 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 co...

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 get great attention in the recent times. In this study, the EQH CoXCrAl (X = V, Nb, and Ta) compounds are investigated using Den...

Development of new materials such as CuNiCoS4, CuCo5S8, CuCo2S4 are some important candidates which have potential nonlinear optical applications in photonics such as multiphoton spectroscopy/microscopy, laser technology etc. In this study, ternary and quaternary structured group members CuNiCoS4, CuCo5S8, CuCo2S4 quantum dots (QDs) were synthesize...

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 having tetragonal crystal structure with 122 (I-42d) space group. Firstly, the optimization process has been done for ferromagne...

Catalytic processes are contemplated as break point in generating alternative and sustainable energy platforms. The cathodic oxygen reduction reaction (ORR) is an important catalytic system, mainly finding practice in fuel cell and metal-air battery technologies. This work presents the synthesis, structural characterization and electrocatalytic pro...

Equiatomic quaternary Heusler compounds (EQHCs) are very promising materials for spintronic applica- tions due to their excellent electronic and magnetic properties. In this study, structural, electronic, mag- netic, mechanic, and dynamic properties of TiVFeZ (Z=Al, Si, Ge) EQHCs are investigated. Three nonequivalent structural configurations of α,...

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 BGO was plotted and revealed diffraction peaks were associated with Miller indices of cubic crystalline structure with lattice co...

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: β is the most stable structure with ferroma...

The mechanical and anisotropic elastic properties of Bi 12 SiO 20 (BSO) were investigated using density functional theory (DFT) calculations and nanoindentation. The calculated and experimentally observed XRD patterns of the compound were reported and the crystal structure of the BSO was determined to be cubic with the lattice constant of a = 1.025...

In this study, the electronic behavior and mechanical properties of the ferromagnetic chalcospinel manganese-based selenide (AgMn2Se4) which crystallized in face centered cubic structure with space group Fd3 ̅m and space number 227, were investigated. All ab initio calculations were carried out by Generalized Gradient Approximation (GGA) under spin...

Bi12XO20 (X: Si, Ge, Ti) ternary semiconducting compounds are known as sillenites and take a remarkable attention thanks to their attractive photorefractive properties. The present paper reports electronic, optical and thermodynamic characteristics of Bi12SiO20 by means of density functional theory (DFT) calculations. The crystalline structure of t...

Bismuth germanium oxide (Bi12GeO20) is one of the attractive members of sillenite compounds having fascinating photorefractive characteristics. The electronic, optical and thermodynamic properties of Bi12GeO20 were investigated using density functional theory (DFT) calculations. The experimental and calculated X-ray diffraction patterns were obtain...

This study presents the electronic and mechanical characteristics of ternary silver-based Ag 3 CrX 4 (X = S, Se, and Te) chalcogenides having simple cubic crystalline structure (SC), conforming (space group: 215) that are 43 studied under the spin-polarized Generalized Gradient Approach (GGA) within the framework of the Density Functional Theory (D...

In research topic “Computational Modeling of Spintronic Materials”, we collected 17 articles dealing with themes as below: i. Recent advances of spintronic materials; ii. Frontiers in computational modeling of functional materials. Heulser alloys are famous spintronic materials due to they usually host high Curie temperature and adjustable struc...

This investigation is about the electronic and magnetic character of the ternary silver-based sulfide (Ag3MnS4) crystallized in sulvanite type crystal structure with space group P4 ̅3m and space number 215. The mentioned characteristics has been examined by Generalized Gradient Approximation (GGA) with spin effect under Density Functional Theory (D...

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, such as spin-orbit coupling (SOC) effect, strain, and the extraneous bands near the band crossing points, and therefore, the TNL s...

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. Tl4Ag18Te11 compound was optimized in the I4mm space group and the formation energy was determined as a negative value that is the in...

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 functional theory. The obtained results from the structural optimizations show that all these compounds have negative formation ent...

In this study, the structural, electronic, mechanical, lattice dynamical and thermodynamic characteristics of Ti n+1 SiN n (n = 1, 2 and 3) MAX phase compounds were investigated using the first principle calculations. These ternary nitride compounds were found to be stable and synthesisable, and the results on the stability nature of them were also...

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 a nodal line. In this work, by means of first-principles, we observe that the synthesized NaAlGe intermetallic compound with a...

The structural, electronic, dynamic, and thermo-elastic properties of M2AlB (X = V, Nb, Ta) MAX phase borides were investigated using first principle calculations as implemented in the Vienna Ab-initio Simulation Package (VASP) with the generalized gradient approximation (GGA). The obtained structural properties and formation energies showed the th...

In this study, Density Functional Theory (DFT) calculations have been performed for BaYO3 perovskite with the generalized gradient approximation (GGA) as implemented in Vienna Ab-initio Simulation Package (VASP). The structural optimization of BaYO3 perovskite have been studied for the five possible phases: cubic, tetragonal, hexagonal, orthorhombi...

Hydrogen storage is one of the attractive research interests in recent years due to the advantages of hydrogen to be used as energy source. The studies on hydrogen storage applications focus mainly on investigation of hydrogen storage capabilities of newly introduced compounds. The present paper aims at characterization of CaXH3 (X: Mn, Fe, or Co)...

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 study, a synthesized CsCl type binary alloy, TiOs, was predicted to be a TNLS with three topological nodal lines (TNLs) centered at t...

Very recently, a novel Dirac half-metal has been investigated in the perovskite-type lanthanum manganite (LaMnO3) by Ma et al. [1] and the half metallicity with 100% spin polarization is discovered. More remarkably, multiple linear Dirac crossings are observed around the Fermi energy level in the spin-up direction. Inspired by this work, another pe...

The doping effect of hydrogen on the Ca 3 CH x (x = 1, 4, 7, 9, and 10) antiperovskite compounds has been examined using density functional theory (DFT). The results of the structural optimizations show that all these compounds have negative formation energy implying the energetic stability and synthesizability. The band structures that are essenti...

In this study, the physical such as structural, electronic, anisotropic elastic and lattice dynamic properties of YXB4 (X = Cr, Mn, Fe and Co) compounds have been investigated. The electronic properties including band structure and corresponding partial density of states for YXB4 have been calculated. YFeB4 and YCoB4 compounds are found to have met...

The vibrational and thermo-elastic properties of BaScO3 compound have been investigated using Density Functional Theory (DFT) with Vienna Ab initio Simulation Package (VASP). Perovskite materials could crystallize in five possible crystal structures: orthorhombic, tetragonal, rhombohedral, hexagonal, and cubic. Therefore, BaScO3 has been investigat...

We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the mechanical properties and the electronic behavior of Vanadium based Spinel Oxides VX2O4 (X=Mn and Fe) which conform Fm-3m space group with 225 space number and are promising good candidates for spintronic applications du...

The electronic devices such as cell phones, laptops etc. are a necessary part of our daily life that requires portable power sources. Hydrogen being the most abundant element on the Earth, is an excellent energy carrier with high energy capacity that enable to use hydrogen storage methods in portable power sources. In addition, hydrogen storage cou...

In the present study, NaXH3 (X = Mn, Fe, Co) perovskite type hydrides have been investigatednby performing first-principles calculation. The results of the structural optimizations show that all these compounds have negative formation energy implying the thermodynamic stability and synthesisability. The mechanical stability of these compounds has b...

MAX phases, which are widely studied experimentally and theoretically, have general formula of M(n+1)AXn, where M is transition metals, A is A group element and X is C and N. In this study, the structural, mechanical and electronic properties have been researched for hypothetical MAX phase TiMSiB, where M is Cr and Mn by applying ab initio calculat...

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 and the hydrogen atoms doped to the optimized MgTiH3 compound. The structural optimizations show that the hydrogen doping results...

The half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the F43m space groupwith 216 as the space number, have been investigated using Generalized Gradient Approximation (GGA) implemented in Density Functional Theory (DFT). The calculated formation enthalpies and the plotted energy-...

BaScO3 and its hydride BaScO3H0.5 have been investigated using density functional theory (DFT) with the generalized gradient approximation (GGA). BaScO3 perovskite can crystallize in five possible crystal structures: orthorhombic (Pnma), tetragonal (P4mm), rhombohedral (R-3c), hexagonal (P63/mmc), and cubic (Pm-3m). These five possible phases have...

Motivated by the recent experimental synthesis of the novel janus monolayer SMoSe, we propose the design of spin caloritronic material based on transition metal-doped SMoSe monolayer. Using density functional theory combined with the non-equilibrium Green's function method, we show that a perfect thermal spin filter and a negative differential ther...

XNiH 3 (X = Li, Na, and K) perovskite type hydrides have been studied by using Density Functional Theory (DFT) and these materials are found to be stable and synthesizable. The X-ray diffraction patterns have been obtained and they indicate that all materials have the polycrystalline structure. The electronic properties have been investigated and i...

The first principle calculations are used to investigate hydrogen storage properties of MgTiO3Hx and CaTiO3Hx (x = 0, 3, 6, and 8) perovskite compounds in cubic phase (Pm3 m). In order to examine the stability of these compounds, formation enthalpies are calculated and all compounds (except MgTiO3H6 and MgTiO3H8) are found to be stable. The second...

In this resear, we have investigated electronic and magnetic behavior and also some mechanical properties of ternary zinc-based chalcogenides Zn 3 VCh 4 (Ch =S and Te) conform to space group with 215 space number, which have simple cubic (SC) crystal structure, by spin-polarized Generalized Gradient Approximation (GGA) within Density Functional The...

The structural, mechanical and lattice dynamical properties of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) have been investigated using the first principles calculations with the generalized gradient approximation (GGA) based on Density Functional Theory (DFT). The obtained negative formation energies of Cr2AB indicate that these compounds...

The ternary copper-based chalcogenides Cu3TMCh4 (TM = Cr, Fe and Ch = S, Se, Te), which have simple cubic (SC) crystal structure and conform to space group with 215 space number, have been investigated by spin-polarised generalised gradient approximation (GGA) in the framework of density functional theory (DFT). All systems have been considered in...

The electronic, optical, and lattice-dynamical properties of YIr2X2(X=Si, Ge) compounds are investigated using the first-principles plane-wave pseudopotential method within the GGA approximation. In particular, the lattice constant, density of state, dielectric constant, refractive index and phonon properties are calculated and discussed. The calcu...

Density functional theory calculations are used herein to explore the effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides. The polycrystalline elastic moduli, Poisson's ratios and Debye temperatures are calculated based on the single-crystal elastic constants and Voigt-Reuss-Hill approximations. It is...

The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB has been performed and the results have been compared with Ti2SiC, Ti2SiN, and Ti2AlB that are studied in the...

The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB has been performed and the results have been compared with Ti2SiC, Ti2SiN, and Ti2AlB that are studied in the...

First principles study of electronic and lattice dynamical properties of the XNNi3 (X=Pd, Sn and Sb) ternary nitrides with E21 structure (space group Pm3m (221)) has been reported using the plane-wave pseudo-potential technique based on density functional theory. The calculated equilibrium parameters are in good agreement with other works. The rela...

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 Approximation (GGA) in the Density Functional Theory (DFT) as implemented in CASTEP software package. In this study, the electro...

In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correl...

An ab-initio study of structural, elastic, electronic and optical properties of KCaP compound with space group F 43m have been reported using the plane-wave pseudo-potential technique based on density functional theory under pressure effect. The elastic anisotropy of compound is investigated in terms of Poisson's ratio, shear modulus and Young's mo...

Full-Heusler Fe3M (M=Al, Ga, Si and Ge) alloys whose crystal structure is DO3-type disordered structure which conforms to 𝐹𝑚3̅𝑚 space group, have been investigated by using Local Spin Density Approximation (LSDA) and Generalized Gradient Spin Approximation (GGSA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simu...

The polycrystalline p-type CdTe thin film was deposited to form a solar cell structure with n-type CdS thin film window layer. Material characterization of the deposited thin films were investigated by X-ray diffraction measurements and the preferred orientations were obtained along (111) direction at 2θ ≅ 24° and 2θ ≅ 26.5° for CdTe and CdS films,...

The hypothetical Sc2AlB0.5C0.5, Sc2AlB0.5N0.5 and Sc2AlC0.5N0.5 compounds are M 2 AX type MAX phases referred to as #211 and have hexagonal crystal structure which conforms to P63/mmc space group. These compounds have been investigated by using generalized gradient approximation in the Density Functional Theory and plane-wave pseudopotential method...

Lanthanum orthoferrite LaFeO3 perovskite whose crystal structure is orthorhombic and conforms to Pnma space group (space group no: 62), has been investigated by using Generalized Gradient Spin Approximation (GGSA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. The thermo-elastic propert...

PdMX (M = Cr, Fe and X = Si, Ge) half-Heusler alloys, have been investigated in cubic C1b crystal structure which conforms to space group by using local spin density approximation (LSDA) within the density functional theory (DFT). Firstly, for all materials, the most stable structural phase, which is type-II phase, has been determined. Then, all ma...

The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO3-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected Coulomb interactions (GGA+U). Structural parameters, fo...

PdCoX (X = Si and Ge) alloys which are XYZ type half-Heusler alloys and also have face centred cubic MgAgAs-type structure which conforms to space group, have been investigated in different atomic arrangements which are called α, β and γ phases, using local spin density approximation in the density functional theory as implemented in VASP (Vienna A...

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type s...

First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W1-xRuxB2) for an increasing molar fraction of Ru atom from 0.1 to 0.9 by 0.1. Among the nine different compositions, W0.3Ru0.7B2 has been f...

We have explored the structural, electronic, optical, and mechanical properties of the magnesium-based chalcopyrites MgSiP2, MgSiAs2, and MgSiSb2 using density functional theory with five different generalized gradient approximation (GGA) functionals: Perdew–Wang (1991), Perdew–Burke–Ernzerhof, revised Perdew–Burke–Ernzerhof, modified Perdew–Burke–...

The structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. The single crystal elastic constants are numerically estimated using strain-stress approach. The polycrystalline aggregate elas...

Dye-sensitized solar cells (DSSCs) provide a low cost alternative to the conventional solar cells due to their easy and inexpensive device fabrication steps. Generally, F:SnO2 (FTO) conductive glass with a thin layer coating of platinum (Pt) is used as a counter electrode (CE) in DSSCs. Since Pt is rare and therefore expensive metal, we were lookin...

Among the class of ABO3-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised gradient approximation (GGA) within the density functional theory. On-site Coulomb interaction is also included in the calculation...

We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the structural, mechanical, electronic, and dynamic properties of Tin+1GaNn compounds. In order to examine the stability of these compounds, formation enthalpies, single-crystal elastic constants, and phonon dispersion curve...

Using the generalized–gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, Zr, Hf) with D024 and the L12 structures. The elastic constants were predicted using the stress-finite strain technique. We perf...

A detailed theoretical study of the structural, elastic and electronic properties of W1-xTcxB2 (x=0.1˜0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient approximation (GGA). The most stable structure is found as W0.9Tc0.1B2 due to the lowest formation energy v...