scholarly journals Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO3 (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

2015 ◽  
Vol 33 (2) ◽  
pp. 402-413 ◽  
Author(s):  
N. Moulay ◽  
M. Ameri ◽  
Y. Azaz ◽  
A. Zenati ◽  
Y. Al-Douri ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Magnetic Energy ◽  
Local Density ◽  
Orbital Method ◽  
Partial Density ◽  
Detailed Knowledge ◽  
Full Potential ◽  
Different Temperatures ◽  
Predictive Study

AbstractThe full potential linear-muffin-tin-orbital method within the spin local density approximation has been used to study the structural, electronic, magnetic and thermodynamic properties of three multiferroic compounds of XFeO3 type. Large values of bulk modulus for these compounds have been obtained, which demonstrates their hardness. The calculated total and partial density of states of these compounds shows a complex of strong hybridized 3d and 4d states at Fermi level. The two degenerate levels eg and t2g clearly demonstrate the origin of this complex. We have also investigated the effect of pressure, from 0 GPa to 55 GPa, on the magnetic moment per atom and the exchange of magnetic energy between the ferromagnetic and antiferromagnetic states. For more detailed knowledge, we have calculated the thermodynamic properties, and determined heat capacity, Debye temperature, bulk modulus and enthropy at different temperatures and pressures for the three multiferroic compounds. This is the first predictive calculation of all these properties.

Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

2017 ◽  
Vol 31 (30) ◽  
pp. 1750226 ◽  
Author(s):  
H. Baaziz ◽  
Dj. Guendouz ◽  
Z. Charifi ◽  
S. Akbudak ◽  
G. Uğur ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
Structural Phase ◽  
Full Potential ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Spin Polarized

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 [Formula: see text]B. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C[Formula: see text] and C[Formula: see text], the entropy [Formula: see text] and the Grüneisen parameter [Formula: see text] have been foreseen at expanded pressure and temperature ranges.

FIRST-PRINCIPLES HIGH-PRESSURE ELASTIC AND THERMODYNAMIC PROPERTIES OF TANTALUM

2011 ◽  
Vol 25 (10) ◽  
pp. 1393-1407 ◽  
Author(s):  
JING-HE WU ◽  
XIAN-LIN ZHAO ◽  
YOU-LIN SONG ◽  
GUO-DONG WU
Keyword(s):  
Thermodynamic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Equations Of State ◽  
Debye Model ◽  
Thermal Expansivity ◽  
Orbital Method ◽  
Full Potential ◽  
Body Centered Cubic ◽  
Theoretical Results

The all-electron full-potential linearized muffin-tin orbital method, by means of quasi-harmonic Debye model, is applied to investigate the elastic constant and thermodynamic properties of body-centered-cubic tantalum (bcc Ta). The calculated elastic constants of bcc Ta at 0 K is consistent with the previous experimental and theoretical results. Our calculations give the correct trends for the pressure dependence of elastic constants. By using the convenient quasi-harmonic Debye model, we refined the thermal equations of state. The thermal expansivity and some other thermal properties agree well with the previous experimental and theoretical results.

scholarly journals Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

2015 ◽  
Vol 33 (4) ◽  
pp. 699-708 ◽  
Author(s):  
Mokhtar Berrahal ◽  
Mohammed Ameri ◽  
Y. Al-Douri ◽  
U. Hashim ◽  
Dinesh Varshney ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
Debye Model ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
Filled Skutterudite ◽  
Effect Of Pressure ◽  
Lmto Method

AbstractThe paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu4P12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu4P12 compound were investigated taking into consideration the quasi-harmonic Debye model.

Equilibrium Structure and Schottky Barriers at Eras/Gaas Interfaces

1997 ◽  
Vol 492 ◽  
Author(s):  
A. G. Petukhov ◽  
B. T. Hemmelman ◽  
W. R. L. Lambrecht
Keyword(s):  
Local Density ◽  
Equilibrium Structure ◽  
Schottky Barriers ◽  
Orbital Method ◽  
Full Potential ◽  
Face Centered Cubic ◽  
Erbium Arsenide ◽  
Self Energy ◽  
Ideal Situation ◽  
Face Centered

ABSTRACTThe equilibrium structures as well as the electronic Schottky barriers for (100) Erbium-Arsenide/Gallium-Arsenide (ErAs/GaAs) arsenic and gallium terminated interfaces have been determined by ab-initio calculations using the local-density approximation and a full-potential linear-muffin-tin-orbital method. In both cases the arsenic sublattice was chosen to be continuous across the interface in accordance with experiments on Rutherford backscattering channeling. Band structures, densities of states, and charge density distributions were also determined for the interfaces. The comparison of the total supercell energies reveals that the gallium terminated (chain) interface is more energetically stable than the arsenic terminated (shadow) interface. It also shows that the equilibrium interface separation for the arsenic terminated interface corresponds to an ideal structure when arsenic forms undistorted face-centered cubic lattice. The separation in the gallium terminated interface is quite substantial and is 60% larger than that of the ideal situation. The model also predicts that no buckling of the ErAs interface monolayer will occur for either structure. The computed Schottky barriers for holes (after a semi-empirical quasiparticle self-energy correction) are 0.6 eV for the chain interface and 0.4 eV for the shadow interface.

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.

Ab initio studies of the structural, electronic, and optical properties of quaternary BxAlyGa1–x–yN compounds

2016 ◽  
Vol 71 (2) ◽  
pp. 125-134 ◽  
Author(s):  
M’hamed Larbi ◽  
Rabah Riane ◽  
Samir F. Matar ◽  
Ahmed Abdiche ◽  
Mustapha Djermouni ◽  
...  
Keyword(s):  
Bulk Modulus ◽  
Local Density ◽  
Lattice Parameter ◽  
Band Gaps ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Linearized Augmented Plane Wave

AbstractOriginal first-principles calculations were performed to study the structural and electronic properties of quaternary BxAlyGa1–x–yN compounds, using the non-relativistic full-potential linearized augmented plane wave method as employed in the Wien2k code. For the exchange-correlation potential, local density approximation and generalized gradient approximation have been used to calculate theoretical lattice parameters, bulk modulus, and their pressure derivatives. Non-linear variation with compositions x and y of the lattice parameter, bulk modulus, and direct and indirect band gaps have been found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical values.

scholarly journals Thermodynamic properties, electronic and crystallographic structure, and magnetic response of the Sr2HoNbO6 material

2018 ◽  
Vol 42 (164) ◽  
pp. 180
Author(s):  
Críspulo E. Deluque Toro ◽  
Ariday S. Mosquera Polo ◽  
Jorge I. Villa Hernández ◽  
David Arsenio Landínez Téllez ◽  
Jairo Roa-Rojas
Keyword(s):  
Thermodynamic Properties ◽  
Plane Wave ◽  
Local Density Approximation ◽  
Local Density ◽  
Crystallographic Structure ◽  
Magnetic Response ◽  
Full Potential ◽  
Density Approximation ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave

En el presente trabajo se utilizó el código Wien2k, en el marco de la teoría del funcional de la densidad de Kohn-Sham, aplicando el método de ondas planas aumentadas y linealizadas (full-potential linearized augmented plane wave, FP- LAPW) y adoptando la aproximación de gradiente generalizado (GGA) de Perdew, Burke y Ernzerhof para la energía de intercambio y correlación, así como la aproximación de densidad local (local density approximation, LDA) para el cálculo de la densidad de estados y la estructura de bandas de la perovskita doble Sr2HoNbO6. Para los cálculos se consideró el grupo Fmm (#225), experimentalmente obtenido a partir de mediciones de difracción de rayos X y del método de refinamiento de Rietveld. El parámetro de red experimental fue de 8.018 Å, el cual concuerda en un 99,2 % con las predicciones teóricas efectuadas a partir de la minimización de la energía mediante la ecuación de estado de Murnaghan. A partir de mediciones de susceptibilidad magnética en función de la temperatura y del ajuste con la ley de Curie, se obtuvo el valor del momento magnético efectivo 10,01 μB. Este valor es muy cercano del esperado teóricamente a partir de las reglas de Hund (10,60 μB). La brecha de energía determinada entre las bandas de valencia y de conducción fue de 3,3 eV, lo que revela el carácter aislante de la perovskita compleja Sr2HoNbO6 para la configuración de espín hacia arriba, en tanto que se observó el carácter semiconductor para la polarización de espín hacia abajo, con una brecha de energía de 0,77 eV. Las propiedades termodinámicas se calcularon a partir de la ecuación de estado usando el modelo cuasi-armónico de Debye. Un comportamiento del calor específico, con CV≈CP, se encontró a temperaturas inferiores a T = 500 K, con valores del límite de Dulong-Petit que doblaban los que se han reportado para materiales del tipo de la perovskita. © 2018. Acad. Colomb. Cienc. Ex. Fis. Nat.

First-Principles Study of Structural, Electronic, Optical and Elastic Properties of Cadmium Based Fluoro-Perovskite MCdF3 (M= Rb, Tl)

2019 ◽  
Vol 297 ◽  
pp. 173-186 ◽  
Author(s):  
Abderrahmane Cheriet ◽  
Brahim Lagoun ◽  
Mohamed Halit ◽  
Mourad Zaabat ◽  
Chadli Abdelhakim ◽  
...  
Keyword(s):  
Bulk Modulus ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Local Density ◽  
Poisson Ratio ◽  
Exchange Potential ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Conduction Bands

This paper presents a theoretical study using the full potential linearized augmented plane wave approach (FP-LAPW) based on the density functional theory (DFT) to predict the structural and electronic properties of RbCdF3 and TlCdF3 compounds. The exchange-correlation potential is treated by the local density approximation (LDA), generalized gradient approximation (GGA) and modified Beck-Johnson exchange potential (mBJ). The calculated structural properties such as the equilibrium lattice parameter, the bulk modulus and its pressure derivative are in good agreement with the available data. The obtained results for the band structure and the density of states (DOS) show that the RbCdF3 (TlCdF3) compound have an indirect band gap of 6.77 and 3.07 eV (5.70 and 3.66 eV) with TB-mBJ and WC method respectively. From the electronic transition from valence conduction bands to conduction bands the optical properties were calculated. The elastic constants were calculated using the energy deformation relationship, from these constants the other mechanical properties such as bulk modulus, shear modulus, Young modulus and Poisson ratio were calculate and comment. Lastly, the elastic anisotropy was discussed.

STRUCTURAL PHASE TRANSITION, ELASTIC AND ELECTRONIC PROPERTIES OF CuXSe2(X = In, Ga) CHALCOPYRITE

2012 ◽  
Vol 19 (02) ◽  
pp. 1250021 ◽  
Author(s):  
T. BOUGUETAIA ◽  
B. ABIDRI ◽  
B. BENBAHI ◽  
D. RACHED ◽  
S. HIADSI ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Local Density ◽  
Structural Phase ◽  
Theoretical Data ◽  
Young Modulus ◽  
Orbital Method ◽  
Full Potential ◽  
Direct Band

The structural, elastic and electronic properties of chalcopyrite compound CuInSe2 and CuGaSe2 have been investigated using the full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT). In this approach, the local density approximation is used for the exchange-correlation potential using Perdew–Wang parametrization. The equilibrium lattice parameters, bulk modulus, transition pressure, elastic constants and their related parameters such as Poisson's ratio, Young modulus, shear modulus and Debye temperature were calculated and compared with available experimental and theoretical data. They are in reasonable agreement. In this paper the electronic properties are treated with GGA + U approach, which brings out the important role played by the d-state of noble metal (Cu) and give the correct nature of the energy band gap. Our obtained results show that both compounds exhibit semi-conductor behaviour with direct band gap.

Electronic Structure of Native Point Defects in Zngep2

2003 ◽  
Vol 799 ◽  
Author(s):  
Xiaoshu Jiang ◽  
M. S. Miao ◽  
Walter R. L. Lambrecht
Keyword(s):  
Point Defects ◽  
Density Functional ◽  
Chemical Potential ◽  
Local Density ◽  
High Energy ◽  
Orbital Method ◽  
Full Potential ◽  
Epr Spectrum ◽  
Functional Theory ◽  
Native Point Defects

ABSTRACTFirst-principles calculations are presented for various native point defects in ZnGeP2 us-ing a full-potential linearized muffin-tin orbital method in the local density approximation to density functional theory. Under Zn-poor conditions, the lowest Gibbs energy defects are found to be the Gezn antisite and Vzn. The Vae is found to have high energy of formation under any chemical potential conditions and is unstable towards formation of a Vzn and ZnGe pair. It is shown that the V−Zn cannot account for the ALI EPR spectrum commonly associated with this vacancy and an alternative model consisting of a Vzn – GeZn – Vzn is tentatively proposed.

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