Browsing by Author "Ugur, S."
Now showing items 1-16 of 16
-
Ab Inıtıo Study Of Phonon Dıspersıon And Elastıc Propertıes Of L1(2) Intermetallıcs Ti3al And Y3al
Arikan, N.; Ersen, M.; Ocak, H. Y.; Iyigor, A.; Candan, A.; Ugur, S.; Ugur, G. (WORLD SCIENTIFIC PUBL CO PTE LTD, 2013)In this paper, the structural, elastic and phonon properties of Ti3Al and Y3Al in L1(2)( Cu3Al) phase are studied by performing first- principles calculations within the generalized gradient approximation. The calculated ... -
Ab-initio study of the structural, electronic, elastic and vibrational properties of the intermetallic Pd3V and Pt3V alloys in the L1(2) phase
Arikan, N.; Iyigor, A.; Candan, A.; Ozduran, M.; Karakoc, A.; Ugur, S.; Ugur, G. (KOREAN INST METALS MATERIALS, 2014)Pseudopotential plane-wave method based on density functional theory within the generalized gradient approximation for the exchange-correlation potential has been applied to study the structural, electronic, elastic and ... -
Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga and Ge) from density functional theory
Iyigor, A.; Ugur, S. (TAYLOR & FRANCIS LTD, 2014)The structural, elastic and phonon properties of the quaternary CoFeCrZ (Z=Al, Si, Ga and Ge) Heusler alloys have been investigated using the generalized gradient approximation method within density functional theory. The ... -
Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study
Arikan, N.; Iyigor, A.; Candan, A.; Ugur, S.; Charifi, Z.; Baaziz, H.; Ugur, G. (SPRINGER, 2014)First-principle calculations have been carried out on the structural, electronic, elastic, and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc). The calculations predict that the Fe2CrAl and ... -
Electronic structure, optical and thermodynamic properties of ternary hydrides MBeH3 (M = Li, Na, and K)
Guendouz, Dj; Charifi, Z.; Baaziz, H.; Ghellab, T.; Arikan, N.; Ugur, S.; Ugur, G. (CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2016)Electronic band structure, optical and thermodynamic properties of ternary hydrides MBeH3 (M = Li, Na, and K) were studied using ab initio density functional theory (DFT). The effect of the adopted approximation to the ... -
Electronic structure, phase stability, and vibrational properties of Ir-based intermetallic compound IrX (X=A1, Sc, and Ga)
Arikan, N.; Charifi, Z.; Baaziz, H.; Ugur, S.; Unver, H.; Ugur, G. (PERGAMON-ELSEVIER SCIENCE LTD, 2015)The phase stability and mechanical properties of B2 type IrX (X=Al, Sc and Ga) compounds are investigated. Self-consistenttotal-energy calculations in the framework of density functional theory using the Generalized Gradient ... -
First Brillouin zone-centre phonon frequencies and elastic stiffness of the Ln(2)Hf(2)O(7) (Ln = La, Nd, Sm and Eu) pyrochlore
Kushwaha, A. K.; Bouhemadou, A.; Khenata, R.; Candan, A.; Akbudak, S.; Ugur, S. (ELSEVIER, 2019)First Brillouin zone-centre phonon frequencies, elastic stiffness and mechanical properties of the Ln2Hf20 7 [Ln: La, Nd, Sm and Eu] pyrochlore structure were predicted by using an eight parameter bond-bending force constant ... -
First principles investigations of the structural, elastic, electronic, vibrational and thermodynamic properties of hexagonal XAl2O4 (X = Cd, Ca and Sr)
Kushwaha, A. K.; Akbudak, S.; Candan, A.; Yadav, A. C.; Ugur, G.; Ugur, S. (IOP PUBLISHING LTD, 2019)Developing functional semiconductors for electronics, catalysis and photo electrochemical cells (PECs) that will take place of conventional semiconductors is very important. Despite intensive studies conducted about ... -
A first-principle study of Os-based compounds: Electronic structure and vibrational properties
Arikan, N.; Ornek, O.; Charifi, Z.; Baaziz, H.; Ugur, S.; Ugur, G. (PERGAMON-ELSEVIER SCIENCE LTD, 2016)The electronic structure, elastic, and phonon properties of OsM (M=Hf, Ti, Y and Zr) compounds are studied using first-principles calculations. Elastic constants of OsY and specific heat capacity of OsM (M=Hf, Ti, Y, and ... -
Phase transition of Nowotny-Juza NaZnX (X = P, As and Sb) compounds at high pressure: Theoretical investigation of structural, electronic and vibrational properties
Charifi, Z.; Baaziz, H.; Noui, S.; Ugur, S.; Ugur, G.; Iyigor, A.; Candan, A. (ELSEVIER SCIENCE BV, 2014)A theoretical study of structural, electronic, elastic and phonon properties of NaZnX (X = P, As and Sb) compounds is presented by performing ab initio calculations based on density-functional theory using the full-potential ... -
Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X = Ir, Pd, Pt and Rh): An ab initio study
Arikan, N.; Iyigor, A.; Candan, A.; Ugur, S.; Charifi, Z.; Baaziz, H.; Ugur, G. (ELSEVIER SCIENCE BV, 2013)Self-consistent band calculations on four compounds of the L1(2) structure are presented. The structural, elastic, electronic and phonon properties of ScX3 (X = Ir, Pd, Pt and Rh) compounds within density functional theory ... -
Structural, elastic, electronic and vibrational properties of XAl2O4 (X = Ca, Sr and Cd) semiconductors with orthorhombic structure
Akbudak, S.; Candan, A.; Kushwaha, A. K.; Yadav, A. C.; Ugur, G.; Ugur, S. (ELSEVIER SCIENCE SA, 2019)Structural, elastic, electronic and vibrational properties of XAl2O4 (X = Ca, Sr and Cd) compounds with orthorhombic structure are studied by first principles method within generalized gradient approximation. The calculated ... -
Structural, elastic, electronic, phonon and thermal properties of Ir3Ta and Rh3Ta alloys
Arikan, N.; Ornek, O.; Ugur, S.; Ugur, G. (TAYLOR & FRANCIS LTD, 2015)We have studied the structural, elastic, electronic, phonon and thermodynamic properties of Ir3Ta and Rh3Ta alloys, using ab initio calculations. For the L1(2) phase, we report the calculated lattice constants, bulk modulus ... -
Structural, electronic and phonon properties of MoTa and MoNb: a density functional investigation
Bayhan, Ue; Arikan, N.; Ugur, S.; Ugur, G.; Civi, M. (IOP PUBLISHING LTD, 2010)First-principles calculations were performed to investigate the structural, electronic and phonon properties of MoTa and MoNb in the CsCl (B2) phase. The calculated lattice constants, static bulk modulus and first-order ... -
Structural, electronic and vibrational properties of ordered intermetallic alloys CoZ (Z=Al, Be, Sc and Zr) from first-principles total-energy calculations
Ugur, S.; Iyigor, A.; Charifi, Z.; Baaziz, H.; Ellialtioglu, M. R. (TAYLOR & FRANCIS LTD, 2013)Self-consistent band calculations on four intermetallic compounds of the CsCl structure are presented. The calculations were performed employing the self-consistent ultrasoft pseudopotential method based on the density ... -
Theoretical research on structural, electronic, mechanical, lattice dynamical and thermodynamic properties of layered ternary nitrides Ti(2)AN (A = Si, Ge and Sn)
Candan, A.; Akbudak, S.; Ugur, S.; Ugur, G. (ELSEVIER SCIENCE SA, 2019)First-principles density functional theory (DFT) calculations within generalized gradient approximation (GGA) are carried out to investigate the structural, electronic, mechanical, lattice dynamical and thermodynamic ...
