Browsing by Author "Ugur, G."
Now showing items 116 of 16

Ab initio study of structural, electronic and dynamical properties of MgAuSn
Ugur, G.; Arikan, N. (SPRINGER, 2007)The structural and electronic properties of MgAuSn in the cubic AlLiSi structure have been studied, using density functional theory within the local density approximation. The calculated lattice constant for MgAuSn is found ... 
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 ... 
Abinitio 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 planewave method based on density functional theory within the generalized gradient approximation for the exchangecorrelation potential has been applied to study the structural, electronic, elastic and ... 
Electronic and phonon properties of the fullHeusler 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)Firstprinciple calculations have been carried out on the structural, electronic, elastic, and phonon properties of the fullHeusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc). The calculations predict that the Fe2CrAl and ... 
Electronic structure and vibrational properties in cobaltbased fullHeusler compounds: A first principle study of Co2MnX (X = Si, Ge, Al, Ga)
Candan, A.; Ugur, G.; Charifi, Z.; Baaziz, H.; Ellialtioglu, M. R. (ELSEVIER SCIENCE SA, 2013)Firstprinciples selfconsistent pseudopotential plane wave calculations based on density functional theory were performed in order to study magnetic moments, density of states and halfmetallicity of L2(1) type full Heusler ... 
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 Irbased intermetallic compound IrX (X=A1, Sc, and Ga)
Arikan, N.; Charifi, Z.; Baaziz, H.; Ugur, S.; Unver, H.; Ugur, G. (PERGAMONELSEVIER SCIENCE LTD, 2015)The phase stability and mechanical properties of B2 type IrX (X=Al, Sc and Ga) compounds are investigated. Selfconsistenttotalenergy calculations in the framework of density functional theory using the Generalized Gradient ... 
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 firstprinciple study of Osbased compounds: Electronic structure and vibrational properties
Arikan, N.; Ornek, O.; Charifi, Z.; Baaziz, H.; Ugur, S.; Ugur, G. (PERGAMONELSEVIER SCIENCE LTD, 2016)The electronic structure, elastic, and phonon properties of OsM (M=Hf, Ti, Y and Zr) compounds are studied using firstprinciples calculations. Elastic constants of OsY and specific heat capacity of OsM (M=Hf, Ti, Y, and ... 
Phase transition of NowotnyJuza 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 densityfunctional theory using the fullpotential ... 
Structural, elastic, electronic and phonon properties of scandiumbased 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)Selfconsistent 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)Firstprinciples 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 firstorder ... 
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)Firstprinciples density functional theory (DFT) calculations within generalized gradient approximation (GGA) are carried out to investigate the structural, electronic, mechanical, lattice dynamical and thermodynamic ... 
Thermodynamic Modeling of the AlBa and BaGe Systems Supported by FirstPrinciples Calculations
Benhafid, R.; Bouzida, A. Belgacem; Djaballah, Y.; Candan, A.; Iyigor, A.; Ugur, G. (SPRINGER, 2019)The phase diagrams of AlBa and BaGe systems are optimized by coupling the CALPHAD approach and firstprinciples calculations. The binary intermetallic compounds were treated as stoichiometric phases. The total energies ...