WIEN2k: An APW+lo program for calculating the properties of solids

Blaha, Peter; Schwarz, K.; Tran, Fabien; Laskowski, Robert; Madsen, Georg K. H.; Marks, Laurence D.

doi:10.1063/1.5143061

Cited by 2,370 publications

(1,499 citation statements)

References 269 publications

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“…Magnetic properties of these compounds are also studied by optimizing the double cell structure in paramagnetic, ferromagnetic and in anti-ferromagnetic phases, as shown in Fig. 2, by using Birch-Murnaghan's equation of state [42]. The stable state is that which have the lowest ground state energy.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Monir

Dahou

2020

SN Appl. Sci.

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Different properties such as the structural, elastic, thermal, electronic, magnetic as well as the Curie temperature and the formation energy of the cubic perovskites PrXO 3 compounds (X = V, Cr, Mn, and Fe) are studied by using the density functional theory based on the full-potential linearized augmented plane wave with local orbitals method with the generalized gradient approximation (GGA) for the exchange correlation potential as applied in WIEN2k code. The GGA + U approximation is also used to treat the f-states of Pr atoms and d-states of X atoms. We have also applied the analytical techniques for the structural parameters. The calculated structural parameters by both methods are in good agreement with experimental results. The calculated critical radii of the compounds exhibit ion conductivity as well as oxygen migration. The PrVO 3 , PrCrO 3 and PrFeO 3 compounds have a ductile nature, while PrMnO 3 is brittle. The calculated electronic properties reveal the metallic nature for the studied compounds. Double cell optimizations, density of states as well as magnetic moment confirm that these compounds are ferromagnetic metals. The negative value of formation energy confirms the stability of these compounds. Large and small values of Curie temperature in these compounds show strong and weak interaction among the magnetic atoms, respectively.

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Section: Magnetic Propertiesmentioning

confidence: 99%

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Monir

Dahou

2020

SN Appl. Sci.

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“…In this paper, DFT based computational procedure has been used to investigate various ground state results of CoCuZrGe (CCZG) and CoCuZrSn (CCZS) QHAs. The ground state structures, electronic and elastic properties were determined with full‐potential WIEN2K code 41 . In the optimization of lattice constant, the exchange‐correlation potential was treated with generalized gradient approximation of Perdew‐Burke‐Ernzerhof (PBE), whereas, electronic band structures were determined with PBE, PBEsol, and modified Becke‐Johnson (mBJ) potential 42‐44 .…”

Section: Computational Detailsmentioning

confidence: 99%

Phonon phase stability, structural, mechanical, electronic, and thermoelectric properties of two new semiconducting quaternary Heusler alloys CoCuZrZ (Z = Ge and Sn)

Mushtaq¹,

Sattar

Dar³

2020

Int J Energy Res

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For meeting the energy demand, the development of new and novel thermoelectric (TE) materials for power generation is very vital. In this draft, we have theoretically investigated two new quaternary CoCuZrZ (Z = Ge and Sn) Heusler alloys for their structural, mechanical, electronic, and TE properties. In the energy minimization process, the alloys are found to be non-magnetic in the ground state. Based on calculated phonon dispersion curves, formation energy, and elastic constants, we propose that both CoCuZrGe and CoCuZrSn are stable. Furthermore, the mechanical properties indicate that CoCuZrGe (CoCuZrSn) has a brittle (ductile) nature. The electronic properties examined in Perdew-Burke-Ernzerhof (PBE), PBEsol, and modified Becke-Johnson (mBJ) potential, all predict that reported systems are narrow-gap semiconductors (SCs). In addition, the temperature dependent TE properties have been studied by calculating the electronic thermal conductivity (κ), Seebeck coefficient (S), power factor (PF) and electrical conductivity (σ/τ). The obtained positive value of S conveys the materials as p-type SCs, with a maximum value of 26.2 μV/K for CoCuZrGe and 28 μV/K for CoCuZrSn. The σ/τ, κ, and PF show increasing trends with rising temperature. The PF is found to be 1.55 × 10 12 WK −2 m −1 s −1 for CoCuZrGe and 1.38 × 10 12 WK −2 m −1 s −1 for CoCuZrSn. The proposed semiconducting Heusler alloys may receive attention for a range of TE and spintronic applications. K E Y W O R D S first-principles calculations, quaternary Heusler alloys, semiconductors, thermoelectric properties How to cite this article: Mushtaq M, Sattar MA, Dar SA. Phonon phase stability, structural, mechanical, electronic, and thermoelectric properties of two new semiconducting quaternary Heusler alloys CoCuZrZ (Z = Ge and Sn). Int

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“…DFT allows a quantum mechanical treatment of band theory and has proven to be a significant tool to predict and explain the nature of bonding, crystal and electronic structure, magnetic interactions and many other physical properties. Full potential linear augmented plane wave (FP‐LAPW) method has been employed for the present calculations. For the exchange correlation prospective, the generalized gradient approximation (GGA), and onsite Coulomb interaction of Hubbard model (GGA + U) is used.…”

Section: Computational Detailsmentioning

confidence: 99%

Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba₂ZnReO₆

Khandy

Yousuf

Gupta

2019

Physica Status Solidi (b)

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The authors have analyzed the structural, magneto-electronic, mechanical, and thermophysical properties of barium based Ba 2 ZnReO 6 double perovskite using ab-initio method. The structural characterization in all possible magnetic and non-magnetic phases with band profile display Fm-3m as stable phase. The optimized lattice parameter is 8.080 Åwith an indirect band gap of 2.49 eV in GGA þ U calculation method, showing good agreement with experimental results. In order to confirm its robustness against external forces, mechanical stability is also checked. The various elastic moduli describe it as ductile with near to isotropic nature. Temperature variation in the range of 0-15 K is used to confirm its half-metallic nature at the Fermi level, where Seebeck coefficient, electrical conductivity, and thermal conductivity are computed. The occurrence of perfect half-metallic nature possibly will make its potential stand for application in spintronic devices.

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WIEN2k: An APW+lo program for calculating the properties of solids

Cited by 2,370 publications

References 269 publications

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Phonon phase stability, structural, mechanical, electronic, and thermoelectric properties of two new semiconducting quaternary Heusler alloys CoCuZrZ (Z = Ge and Sn)

Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba₂ZnReO₆

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WIEN2k: An APW+lo program for calculating the properties of solids

Cited by 2,370 publications

References 269 publications

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Phonon phase stability, structural, mechanical, electronic, and thermoelectric properties of two new semiconducting quaternary Heusler alloys CoCuZrZ (Z = Ge and Sn)

Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba2ZnReO6

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Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba₂ZnReO₆