Journal ArticleDOI
Van Hove scenario and superconductivity in full Heusler alloy Pd2ZrGa
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In this article, a density functional theory was applied to the sample Pd2ZrGa and the equilibrium lattice parameter was found by fitting the energy vs volume data to Murnaghan equation of state and the value was observed to be 6.467 A.Abstract:
Ab-initio band structure calculation using the state-of-the-art density functional theory was carried out for the sample Pd2ZrGa. The equilibrium lattice parameter was found by fitting the energy vs volume data to Murnaghan equation of state and the value was observed to be 6.467 A. Non analytical behavior of the energy functional was observed in band structure as well as in density of states diagram near the Fermi level. Polycrystalline sample synthesized using arc-furnace showed compositional variation in X-ray diffraction and energy dispersive analysis of X-ray spectrum studies. Magnetic measurements showed Meissner diamagnetic shielding in the as-cast sample below 2 K. From the Zero Field Cooled (ZFC) and Field Cooled (FC) measurements, we observed that the system is a type II BCS superconductor. The volume susceptibility at 2 K was observed to be 3.1 emu/Oe cm3.read more
Citations
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Ab initio study of Fermi surface and dynamical properties of Ni2XAl (X = Ti, V, Zr, Nb, Hf and Ta)
TL;DR: A detailed study on the pressure and temperature effects on ternary Ni-based inter-metallic compounds Ni2XAl (X = Ti, V, Zr, Nb, Hf and Ta) have been carried out using density functional theory as mentioned in this paper.
Journal ArticleDOI
Enthalpies of formation of selected Pd2YZ Heusler compounds
Ming Yin,Philip Nash +1 more
TL;DR: In this paper, the standard enthalpies of selected ternary Pd-based Heusler type compositions Pd2YZ (Y=Cu, Hf, Mn, Ti, Zr; Z = Al, Ga, In, Ge, Sn) were measured using high temperature direct synthesis calorimetry.
Journal ArticleDOI
Are AuPdTM (T = Sc, Y and M = Al, Ga, In), Heusler Compounds Superconductors without Inversion Symmetry?
TL;DR: Several compounds were identified by carrying out calculations from first principles and superconductivity was observed in experiments conducted on AuPdScAl and AuPtScIn at the critical temperatures of 3.0 and 0.96 K, respectively.
Journal ArticleDOI
Structural, electronic, and magnetic properties of palladium based full Heusler compounds: DFT study
M. Wakeel,Ghulam Murtaza,Ghulam Murtaza,Hayat Ullah,Shamim Khan,Amel Laref,Zoobia Ameer,Saleem Ayaz Khan +7 more
TL;DR: In this paper, the properties of Pd2YZ (Y = Cu, Hf, Mn, Ti, Zr; Z = Al, Ga, In, Sn) compounds were investigated.
Journal ArticleDOI
Transport properties of Heusler compounds and alloys.
TL;DR: In this article, a comprehensive view of the transport in 3D and 4D transition metal-based bulk Heusler compositions is presented, focusing on resistivity, magnetoresistance, Hall effect, thermopower and spin-dependent transport in spintronics devices.
References
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +32 more
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Simple rules for the understanding of Heusler compounds
TL;DR: Heusler compounds as discussed by the authors are a remarkable class of intermetallic materials with 1:1:1 or 2:1-1 composition comprising more than 1500 members, and their properties can easily be predicted by the valence electron count.
Journal ArticleDOI
Spintronics: a challenge for materials science and solid-state chemistry.
TL;DR: In this Review, the most important developments in the field of spintronics are described from the point of view of materials science.
Journal ArticleDOI
A spin triplet supercurrent through the half-metallic ferromagnet CrO2.
R. S. Keizer,Sebastian T. B. Goennenwein,T. M. Klapwijk,Guo-Xing Miao,Guo-Xing Miao,Gang Xiao,Arunava Gupta +6 more
TL;DR: A Josephson supercurrent is reported through the strong ferromagnet CrO2, from which it is inferred that it is a spin triplet supercurrent, and the underlying physical explanation is a conversion from spin singlet pairs to spin triplets at the interface.