First Principles Based Study of Ground State and Electronic Properties of TmPb3 Intermetallic Compound

2016 ◽  
Vol 28 ◽  
pp. 43-46
Author(s):  
Gitanjali Pagare
Keyword(s):  
Intermetallic Compound ◽  
Bulk Modulus ◽  
Electronic Properties ◽  
Density Of States ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Full Potential ◽  
Electronic Band ◽  
Calculated Density

The ground state behavior of rare earth intermetallic compound TmPb3, which crystallize in AuCu3 type structure, has been examined using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. Very few study on structural and electronic properties of TmPb3 compound has been available in the literature, which motivated us to perform the present study. The spin polarized calculations are carried out within the PBE-GGA and LSDA for the exchange correlation (XC) potential. Our calculated ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B’) are in good agreement with the experimental results. The value of bulk modulus of TmPb3 is found to be 44.32 GPa and 55.01GPa by PBE-GGA and LSDA respectively. The electronic band structure (BS) and density of states (DOS) verify the metallic nature of this compound. The calculated density of states at the fermi level is found to be 0.16 states/eV and 19.50 states/eV for spin-up and spin-down modes respectively. The magnetic moment of TmPb3 is found to be 0.95.

Ab Initio Investigation of Structural and Electronic Properties of ErPb3 in AB3 Structure

2016 ◽  
Vol 28 ◽  
pp. 39-42 ◽  
Author(s):  
Shubha Dubey ◽  
Gitanjali Pagare ◽  
Ekta Jain ◽  
Sankar P. Sanyal
Keyword(s):  
Bulk Modulus ◽  
Total Energy ◽  
Electronic Properties ◽  
Density Of States ◽  
Experimental Results ◽  
Energy Calculation ◽  
Present Calculation ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Calculated Density

The structural properties and electronic properties of the intermetallic compound ErPb3 which crystallize in AuCu3 type structure (AB3) are studied by means of first principles total energy calculation using full potential linearized plane wave method (FP-LAPW) within the generalized gradient approximation of Perdew, Burke and Ernzrhof (PBE) and local spin density approximation (LSDA) for the exchange correlation functional and including spin magnetic calculation. The total energy is computed as a function of volume and fitted to the Birch-Murnaghan equation of state. The ground state properties of this compound such as equilibrium lattice parameter (a0), bulk modulus (B), and its pressure derivative (B’) are calculated and compared with the available experimental results. We find good agreement with the other theoretical and experimental results. For the compounds, the values of lattice constants obtained by PBE-GGA overestimates and by LSDA underestimates the available experimental values for the same, which verifies the reliability of the present calculation. The value obtained for the bulk modulus is 50.63 GPa. The analysis of electronic properties is achieved by the calculation of the band structures and the density of states in both the spin up and spin down modes, which show a metallic character of ErPB3 due to zero band gap. The values of calculated density of states are found to be 0.36 eV/states and 11.46 eV/states in spin-up and spin-down mode respectively. The calculated magnetic moment (μm) of ErPb3 is 2.06.

First-Principles Study of the New Half-Metallic Ferromagnetic Quaternary-Heusler Alloys NaXNO (X=Ca, Sr, Ba)

SPIN ◽  
2020 ◽  
Vol 10 (03) ◽  
pp. 2050022 ◽  
Author(s):  
K. Belkacem ◽  
Y. Zaoui ◽  
S. Amari ◽  
L. Beldi ◽  
B. Bouhafs
Keyword(s):  
Magnetic Properties ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Heusler Alloys ◽  
Exchange Potential ◽  
Energy Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Half Metallic

The first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method were employed to investigate the structural, elastic, electronic and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. The generalized gradient approximation (GGA) as parameterized by Perdew, Burke and Ernzerhof (PBE) and the modified Becke–Johnson exchange potential were used. As far as we know, we present our results which for the first time quantitatively account for the electronic structures and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. From the total energy calculation using three possible atomic configurations ([Formula: see text], [Formula: see text] and [Formula: see text]), it is found that the Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys are more stable in the ferromagnetic [Formula: see text]-phase. From our estimated elastic constants [Formula: see text], it is found that all the considered Heusler alloys are mechanically stable in the [Formula: see text]-phase. We have also investigated the robustness of the half-metallicity with respect to the variation of lattice constants in these alloys. We have found that these alloys are half-metallic ferromagnets (HMFs) with a magnetic moment of 2[Formula: see text][Formula: see text] per formula unit at their equilibrium volumes. The spin-polarized electronic band structure and density of states of these quaternary half-Heusler alloys calculated by GGA (mBJ-GGA) show that the minority spin channels have metallic nature and the majority spin channels have a semiconductor character with half-metallic gaps of 0.49[Formula: see text]eV (2.17[Formula: see text]eV), 0.72[Formula: see text]eV (2.28[Formula: see text]eV) and 0.96[Formula: see text]eV (2.22[Formula: see text]eV) for NaCaNO, NaSrNO and NaBaNO quaternary half-Heusler alloys, respectively. Analysis of the density of states and the spin charge density of these quaternary alloys indicates that their magnetic moments mainly originate from the strong spin-polarization of 2[Formula: see text] states of N atoms and O atoms.

Ab initio study of structural, mechanical, thermal and electronic properties of perovskites Sr(Li,Pd)H3

2016 ◽  
Vol 30 (04) ◽  
pp. 1650003 ◽  
Author(s):  
S. Benlamari ◽  
S. Amara Korba ◽  
S. Lakel ◽  
H. Meradji ◽  
S. Ghemid ◽  
...  
Keyword(s):  
Bulk Modulus ◽  
Electronic Properties ◽  
Elastic Constants ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Velocity Variation ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic Band

The structural, elastic, thermal and electronic properties of perovskite hydrides SrLiH3 and SrPdH3 have been investigated using the all-electron full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient approximation (GGA) have been used to calculate theoretical lattice parameters, bulk modulus, and its pressure derivative. The present results are in good agreement with available theoretical and experimental data. The three independent elastic constants [Formula: see text], [Formula: see text] and [Formula: see text] are also reported. From electronic band structure and density of states (DOSs), it is found that SrLiH3 is an insulator characterized by an indirect gap of 3.48 eV, while SrPdH3 is metallic with a calculated DOSs at Fermi energy of 0.745 states/eV-unit cell. Poisson’s ratio [Formula: see text], Young’s modulus (E), shear modulus (G), anisotropy factor (A), average sound velocities [Formula: see text] and density [Formula: see text] of these compounds are also estimated for the first time. The Debye temperature is deduced from the average sound velocity. Variation of elastic constants and bulk modulus of these compounds as a function of pressure is also reported. Pressure and thermal effects on some macroscopic properties are predicted using the quasi-harmonic Debye model.

Electronic Properties and Formation Mechanism of Metallo-Carbohedrenes

1994 ◽  
Vol 349 ◽  
Author(s):  
Yoshiyuki Kawazoe ◽  
Bing-Lin Gu ◽  
Mark van Schilfgaarde ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno
Keyword(s):  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Mulliken Population ◽  
Calculated Density ◽  
Single Cage ◽  
Atomic Orbitals ◽  
Local Density Functional

ABSTRACTWe have calculated the structure and electronic properties of several metallo-carbohedrenes within the local density-functional approximation, using both methods of a linear combination of atomic orbitals and full-potential muffin-tin orbitals. The calculated density of states and Mulliken population of double cage Ti14C21 and triple cage Ti18C29 are quite similar to that of single cage Ti8C12. There is no additional cohesion in multicage structure, which may explain why there is not a strong tendency to form larger, multi-cage structures. A new stable structure for Ti8C12 is also proposed and structures Ti10C12+x (x=1, 2, 3, 4, 5) have also been discussed.

First-Principles Study of Ferromagnetism in Iron Chromite Spinels: FeCr2O4 and CrFe2O4

SPIN ◽  
2019 ◽  
Vol 09 (03) ◽  
pp. 1950014 ◽  
Author(s):  
C. Benhalima ◽  
S. Amari ◽  
L. Beldi ◽  
B. Bouhafs
Keyword(s):  
Density Of States ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Spin Channel ◽  
The Stability ◽  
Majority Spin

The structural, electronic and magnetic properties of FeCr2O4 and CrFe2O4 spinels have been investigated by the first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method, within the generalized gradient approximation (GGA-PBE) and GGA-[Formula: see text] scheme. The stability of these spinels in the normal and inverse phases is evaluated. The spin-polarized electronic band structures and density of states of FeCr2O4 calculated by GGA-PBE and GGA-[Formula: see text] show that the minority spin channel has metallic nature and the majority spin channel has a half-metallic (HM) gap of 0.25[Formula: see text]eV and 1.30 eV, respectively. CrFe2O4 shows that both minority and majority spin channels have metallic nature when using GGA-PBE and half-semiconducting behavior with half-semiconductor gap of 0.71[Formula: see text]eV when using GGA-[Formula: see text], with magnetic moment of 2[Formula: see text][Formula: see text] per formula unit. Analysis of density of states of these compounds indicates that the magnetic moment mainly originates from the strong spin-polarization of 3[Formula: see text] states of Fe and Cr atoms. Presence of HMF in FeCr2O4 and CrFe2O4 spinels makes these compounds promising compounds for spintronic applications.

Structural, electronic and elastic properties of the B2-ScM (M =Au, Hg and Tl) intermetallic compounds: Ab initio calculations

2015 ◽  
Vol 04 (04) ◽  
pp. 1550020
Author(s):  
Ahmad A. Mousa ◽  
Jamil M. Khalifeh
Keyword(s):  
Mechanical Properties ◽  
Bulk Modulus ◽  
Intermetallic Compounds ◽  
Elastic Constants ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic Band

Structural, electronic, elastic and mechanical properties of ScM (M[Formula: see text][Formula: see text][Formula: see text]Au, Hg and Tl) intermetallic compounds are studied using the full potential-linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA) and the local density approximation (LDA) to the exchange-correlation approximation energy as implemented in the Wien2k code. The ground state properties including lattice parameters, bulk modulus and elastic constants were all computed and compared with the available previous theoretical and experimental results. The lattice constant was found to increase in contrast to the bulk modulus which was found to decrease with every substitution of the cation (M) starting from Au till Tl in ScM. Both the electronic band structure and density-of-states (DOS) calculations show that these compounds possess metallic properties. The calculated elastic constants ([Formula: see text], [Formula: see text] and [Formula: see text] confirmed the elastic stability of the ScM compounds in the B2-phase. The mechanical properties and ductile behaviors of these compounds are also predicted based on the calculated elastic constants.

First-principles study of ground-state properties of U2Mo

2014 ◽  
Vol 16 (48) ◽  
pp. 26974-26982 ◽  
Author(s):  
Xin Wang ◽  
Xiyue Cheng ◽  
Yuting Zhang ◽  
Ronghan Li ◽  
Weiwei Xing ◽  
...  
Keyword(s):  
Intermetallic Compound ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Ground State Properties

By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo.

scholarly journals First principle calculation of structural, electronic and elastic properties of rare earth nitride

2016 ◽  
Vol 34 (4) ◽  
pp. 715-720 ◽  
Author(s):  
Purvee Bhardwaj ◽  
Sadhna Singh
Keyword(s):  
Bulk Modulus ◽  
Elastic Properties ◽  
Density Of States ◽  
Ground State ◽  
Total Density ◽  
Thermodynamic Quantities ◽  
First Principle ◽  
Electronic Band ◽  
Principle Calculation ◽  
First Principle Calculation

AbstractFirst principle calculation of the electronic and elastic properties of CeN nitride, which crystallizes in the rock-salt structure, is reported in the present paper. The ground state properties, such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B′) are reported. These results show good agreement with the experimental and other theoretical results. Besides, we have studied the Murnaghan’s equation of state, and used it to fit the theoretical electronic ground state energy and obtain thermodynamic quantities such as the bulk modulus. Furthermore the electronic band structure, total density of states and partial density of states of CeN are also discussed.

scholarly journals Theoretical Investigations of Structural Phase Transitions and Magnetic, Electronic and Thermal Properties of DyNi: Under High Pressures and Temperatures

2014 ◽  
Vol 2014 ◽  
pp. 1-7
Author(s):  
Pooja Rana ◽  
U. P. Verma
Keyword(s):  
Thermal Properties ◽  
Rare Earth ◽  
Bulk Modulus ◽  
Density Functional ◽  
High Pressures ◽  
Magnetic Moments ◽  
Structural Phase ◽  
Rare Earth Ions ◽  
Full Potential ◽  
Electronic Band

Present work is influenced by the requirement of investigation of rare earth intermetallics due to the nonavailability of theoretical details and least information from experimental results. An attempt has been made to analyse the structural, electronic, magnetic and thermal properties of DyNi using full potential linear augmented plane wave method based on density functional theory. DyNi differs from other members of lanthanides nickelates as in ground state it crystallizes in FeB phase rather than orthorhombic CrB structure. The equilibrium lattice constant, bulk modulus, and pressure derivative of bulk modulus are presented in four polymorphs (FeB, CrB, CsCl and NaCl) of DyNi. At equilibrium the cell volume of DyNi for FeB structure has been calculated as 1098.16 Bohr3 which is comparable well with the experimental value 1074.75 Bohr3. The electronic band structure has been presented for FeB phase. The results for thermal properties, namely, thermal expansion coefficient, Gruneisen parameter, specific heat and Debye temperature at higher pressure and temperatures have been reported. The magnetic moments at equilibrium lattice constants have also been tabulated as the rare earth ions associated with large magnetic moments increase their utility in industrial field for the fabrication of electronic devices due to their magnetocaloric effect used in magnetic refrigeration.

Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

2017 ◽  
Vol 95 (8) ◽  
pp. 691-698
Author(s):  
Y. Mogulkoc ◽  
Y.O. Ciftci ◽  
G. Surucu
Keyword(s):  
Phase Transition ◽  
Density Of States ◽  
Structural Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

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