Konu "Ab initio calculations" için listeleme
Toplam kayıt 10, listelenen: 1-10
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Ab initio calculation of structural, electronic and phonon properties of ZrRu and ZrZn in B2 phase
(ELSEVIER SCIENCE BV, 2011)The structural, electronic and dynamic properties of cesium chloride, ZrRu and ZrZn were studied by employing an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. ... -
Ab Inıtıo Study Of Phonon Dıspersıon And Elastıc Propertıes Of L1(2) Intermetallıcs Ti3al And Y3al
(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 ... -
Electronic and phonon properties of Sc-TM (TM = Ag, Cu, Pd, Rh, Ru) compounds
(ELSEVIER SCIENCE BV, 2010)A theoretical study of structural, electronic and phonon properties of the Sc-TM (TM = Ag, Cu, Pd, Rh, Ru) in the B2 phase was presented using the density functional theory within the generalized gradient approximation ... -
The first-principles study on Zr3Al and Sc3Al in L1(2) structure
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The elastic, electronic, and phonon properties of the intermetallic compounds Zr3Al and Sc3Al in the L1(2) structure have been investigated in detail by employing an ab initio pseudopotential method and a linear-response ... -
The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study
(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) ... -
A NovelClassSubstitutedImidazo[2,1-b][1,3,4]thiadiazoleDerivatives:Synthesis,Characterization,In VitroBiologicalActivity,andPotentialInhibitorsDesignStudies
(Wıley-V Ch Verlag Gmbh, 2019)In this study, imidazo[2,1-b][1,3,4]thiadiazole derivatives were designed and synthesized. All of the synthesized compounds were characterized by H-1 and C-13 nuclear magnetic resonance (H-1 NMR and C-13 NMR), fourier-transform ... -
Phase transition of Nowotny-Juza NaZnX (X = P, As and Sb) compounds at high pressure: Theoretical investigation of structural, electronic and vibrational properties
(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
(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 ... -
Synthesis, Characterization, Antimicrobial Evaluation, and Computational Investigation of Substituted Imidazo[2,1-b][1,3,4]Thiadiazole Derivatives
(Wiley-Blackwell, 2020)In this study, a novel series of 2,6-disubstituted and 2,5,6-trisubstituted imidazo[2,1-b][1,3,4]thiadiazole derivatives were synthesized starting from 2-amino-1,3,4-thiadiazole derivatives. Structures of the synthesized ... -
Thermo-Elastic and Lattice Dynamical Properties of Pd3X (X = Ti, Zr, Hf) Alloys: An Ab Initio Study
(SPRINGER, 2015)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, ...
