Yazar "Surucu, Gokhan" için listeleme

An ab initio study on the investigation of structural, electronic, mechanical and lattice dynamical properties of the M(2)AX type MAX phases Sc2AlB0.5C0.5, Sc2AlB0.5N0.5 and Sc2AlC0.5N0.5 compounds

Surucu, Gokhan; Erkisi, Aytac (IOP PUBLISHING LTD, 2017)

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 P6(3)/mmc space group. These compounds have ...

Anisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a first-principles investigation

Ozisik, Haci; Deligoz, Engin; Surucu, Gokhan; Ozisik, Havva Bogaz (IOP PUBLISHING LTD, 2016)

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. ...

Density functional theory (DFT) study of BaScO3H0.5 compound and its hydrogen storage properties

Gencer, Aysenur; Surucu, Gokhan (CANADIAN SCIENCE PUBLISHING, 2019)

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: ...

The electronic and elasticity properties of new half-metallic chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te): an ab initio study

Erkisi, Aytac; Surucu, Gokhan (TAYLOR & FRANCIS LTD, 2019)

The ternary copper-based chalcogenides Cu(3)TMCh(4) (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 ...

Electronic and lattice dynamical properties of Ti2SiB MAX phase

Gencer, Aysenur; Surucu, Gokhan (IOP PUBLISHING LTD, 2018)

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 ...

Enhancement of hydrogen storage properties of Ca3CH antiperovskite compound with hydrogen doping

Gencer, Aysenur; Surucu, Gokhan

The doping effect of hydrogen on the Ca3CHx (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 ...

First principles study on the structural, electronic, mechanical and lattice dynamical properties of XRhSb (X = Ti and Zr) paramagnet half-Heusler antimonides

Surucu, Gokhan; Candan, Abdullah; Erkisi, Aytac; Gencer, Aysenur; Gullu, Hasan Huseyin (IOP PUBLISHING LTD, 2019)

The half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the F (4) over bar 3m space group with 216 as the space number, have been investigated using ...

First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides

Erkisi, Aytac; Gokoglu, Gokhan; Surucu, Gokhan; Ellialtioglu, Recai; Yildirim, Erdem Kamil (TAYLOR & FRANCIS LTD, 2016)

Among the class of ABO(3)-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 ...

First-Principles Study on the MAX Phases Tin+1GaNn (n=1,2, and 3)

Surucu, Gokhan; Colakoglu, Kemal; Deligoz, Engin; Korozlu, Nurettin (SPRINGER, 2016)

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 ...

The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study

Erkisi, Aytac; Surucu, Gokhan (GAZI UNIV, 2018)

Full-Heusler Fe3M (M=Al, Ga, Si and Ge) alloys whose crystal structure is DO3-type disordered structure which conforms to Fm (3) over barm space group, have been investigated by using Local Spin Density Approximation (LSDA) ...

The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3

Kaderoglu, Cagil; Surucu, Gokhan; Erkisi, Aytac (SPRINGER, 2017)

The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO(3)-type perovskite family have been investigated by performing the first-principles density functional theory ...

The investigation of electronic, magnetic, mechanical, and lattice dynamical properties of PdMX (M = Cr, Fe and X = Si and Ge) ferromagnetic half-Heusler metallics: an ab initio study

Erkisi, Aytac; Surucu, Gokhan (IOP PUBLISHING LTD, 2017)

PdMX (M = Cr, Fe and X = Si, Ge) half-Heusler alloys, have been investigated in cubic C1(b) crystal structure which conforms to F (4) over bar 3m space group by using local spin density approximation (LSDA) within the ...

The investigation of electronic, mechanical and lattice dynamical properties of PdCoX (X=Si and Ge) half-Heusler metallics in , and structural phases: an ab initio study

Erkisi, Aytac; Surucu, Gokhan; Ellialtioglu, Recai (TAYLOR & FRANCIS LTD, 2017)

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 ...

Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration

Surucu, Gokhan; Kaderoglu, Cagil; Deligoz, Engin; Ozisik, Haci (ELSEVIER SCIENCE SA, 2017)

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) ...

Investigation of structural, electronic and lattice dynamical properties of XNiH3 (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications

Gencer, Aysenur; Surucu, Gokhan (PERGAMON-ELSEVIER SCIENCE LTD, 2019)

XNiH3 (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 ...

Investigation of structural, electronic, anisotropic elastic, and lattice dynamical properties of MAX phases borides: An Ab-initio study on hypothetical &ITM(2)AB&IT (M = &ITTi&IT, &ITZr&IT, & A = &ITAl&IT, &ITGa&IT, &ITIn&IT) compounds

Surucu, Gokhan (ELSEVIER SCIENCE SA, 2018)

The structural, electronic, anisotropic elastic, and lattice dynamical properties of the M(2)AB (M = Ti, Zr, Hf; A = Al, Ga, In) compounds belong to the family of MAX phases have been investigated by accomplishing the first ...