scholarly journals Structural, Elastic, Electronic and Optical Properties of SrTMO3 (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2057 ◽  
Author(s):  
Areej Shawahni ◽  
Mohammed Abu-Jafar ◽  
Raed Jaradat ◽  
Tarik Ouahrani ◽  
Rabah Khenata ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Ultraviolet Region ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Far Ultraviolet ◽  
Theoretical Results ◽  
Good Agreement

The structural, mechanical, electronic and optical properties of SrTMO3 (TM = Rh, Zr) compounds are investigated by using first principle calculations based on density functional theory (DFT). The exchange-correlation potential was treated with the generalized gradient approximation (GGA) for the structural properties. Moreover, the modified Becke-Johnson (mBJ) approximation was also employed for the electronic properties. The calculated lattice constants are in good agreement with the available experimental and theoretical results. The elastic constants and their derived moduli reveal that SrRhO3 is ductile and SrZrO3 is brittle in nature. The band structure and the density of states calculations with mBJ-GGA predict a metallic nature for SrRhO3 and an insulating behavior for SrZrO3. The optical properties reveal that both SrRhO3 and SrZrO3 are suitable as wave reflectance compounds in the whole spectrum for SrRhO3 and in the far ultraviolet region (FUV) for SrZrO3.

Optical Properties of LaB6: A Computer Aided Simulation

2012 ◽  
Vol 571 ◽  
pp. 292-295
Author(s):  
Ben Hai Yu ◽  
Chao Xu ◽  
Dong Chen
Keyword(s):  
Optical Properties ◽  
Dielectric Function ◽  
Density Functional ◽  
Mechanical Stability ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Lattice Constants ◽  
The Density Functional Theory ◽  
Theoretical Results ◽  
Good Agreement

We report ab initio calculations of the structural, elastic and optical properties of the compound LaB6 as a function of pressure. The computation is based on the density functional theory in combination with the generalized gradient approximation functional. The calculated lattice constants and elastic moduli are compared with the theoretical results and a good agreement is found. LaB6 can retain its mechanical stability in the pressure range of 0-20GPa. Besides, the frequency-dependent dielectric function, absorption coefficient and loss function of LaB6 are also obtained. The calculated static dielectric function is 8.8 at 0GPa and 5GPa. The computed results should be testified by experiments.

scholarly journals Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
D.P. Xiong ◽  
S.L. Zhou ◽  
M. He ◽  
Q. Wang ◽  
W. Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Maximum Value ◽  
Formation Enthalpies ◽  
The Density Functional Theory ◽  
Hubbard U ◽  
Theoretical Results

Abstract The structural, electronic and optical properties of BexZn1−xO alloys were studied using the density functional theory and Hubbard-U method. Uo;p = 10.2 eV for O 2p and UZn;d = 1.4 eV for Zn 3d were adopted as the Hubbard U values. For BexZn1−x O alloys, the lattice constants a and c decrease linearly as Be concentration increases, the bandgap increases with a large bowing parameter of 6.95 eV, the formation enthalpies have the maximum value with Be concentration at 0.625, corresponding to the possible Be concentration to form phase separation. These calculations comply well with the experimental and other theoretical results. Furthermore, optical properties, such as dielectric function ∈(ω), reflectivity R(ω), absorption coefficient α(ω), were calculated and discussed for BexZn1−x O alloys with the incident photon energy ranging from 0 eV to 30 eV.

scholarly journals The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Imad Khan ◽  
Sajid Khan ◽  
Javid Iqbal ◽  
H. A. Rahnamaye Aliabad ◽  
Zahid Ali ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Plane Waves ◽  
Full Potential ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Linear Behavior ◽  
Oxygen Substitution ◽  
Theoretical Results

We communicate theoretical results of the structural, electronic, and optical properties ofZnOxTe1-x(0≤x≤1) in the zincblende structure. The calculations are performed using full potential linearized augmented plane waves (FP-LAPW) method, based on density functional theory (DFT). The structural properties are calculated with simple GGA (PBEsol), while the electronic and optical properties are calculated using mBJ-GGA. The mBJ-GGA is used to properly treat the active d-orbital in their valence shell. The ZnOTe alloy is highly lattice mismatched and consequently the lattice constants and bulk moduli largely deviate from the linear behavior. The calculated bandgaps are in agreement with the experimentally measured values, where the nature of bandgaps is direct for the whole range ofxexcept atx=0.25. We also calculate the bandgap bowing parameter from our accurate bandgaps and resolve the existing controversy in this parameter.

Study on Electronic and Optical Properties of Al-Doped ZnS from Density Function Theory

2013 ◽  
Vol 734-737 ◽  
pp. 2405-2410 ◽  
Author(s):  
Ai Ling Wu ◽  
Li Guan ◽  
Ting Kun Gu ◽  
Pei Yuan Feng
Keyword(s):  
Optical Properties ◽  
Absorption Spectra ◽  
Density Functional ◽  
Systematic Investigation ◽  
Al Doping ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Calculation Results ◽  
Plane Wave Approximation ◽  
Good Agreement

Using ab-initio ultrasoft pseudopotential plane wave approximation method based on density functional theory (DFT), a systematic investigation on electronic and optical properties of ZnS with and without Al-doping has been performed. Calculation results show that Al-doping narrows the band gap of ZnS systems and Al-doped ZnS system changes from semiconductor into metal through the Mott transition. Moreover, with Al-doping increasing, the increase of absorption coefficient and redshift of absorption spectra are obtained. Absorption spectra of pure ZnS and Al-doped ZnS are in good agreement with the experimental results.

Theoretical Characterization of Thermodynamic, Magnetic and Electronic Proprieties of Full-Heusler Co2YGa (Y = V, Cr and Mn) Alloys

SPIN ◽  
2020 ◽  
Vol 10 (01) ◽  
pp. 2050005
Author(s):  
M. Mokhtari ◽  
D. Amari ◽  
F. Dahmane ◽  
G. Benabdellah ◽  
L. Zekri ◽  
...  
Keyword(s):  
Density Functional ◽  
Heusler Alloys ◽  
Debye Model ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Lattice Constants ◽  
Full Heusler ◽  
Good Agreement

The electronic structure, magnetism and thermal proprieties of the full-Heusler alloys Co2YGa (Y [Formula: see text] V, Cr and Mn) have been investigated by first-principles calculations based on density functional theory with the generalized gradient approximation (GGA). Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. The calculations show that all Co2YGa (Y [Formula: see text] V, Cr and Mn) alloys belong to half-metallic compound with a magnetic moment of 2.00, 3.00 and 4.00 [Formula: see text] at their respective equilibrium lattice constants which is in good agreement with the Slater–Pauling rule and perfect 100% spin polarization at the Fermi level. The thermal effect on the macroscopic properties of these alloys is presented such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model.

scholarly journals Prediction of electronic and half metallic properties of Mn2YSn (Y = Mo, Nb, Zr) Heusler alloys

2021 ◽  
Vol 24 (1) ◽  
pp. 13703
Author(s):  
S. Zeffane ◽  
M. Sayah ◽  
F. Dahmane ◽  
M. Mokhtari ◽  
L. Zekri ◽  
...  
Keyword(s):  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Type Structure ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Lattice Constants ◽  
Good Agreement

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn2YSn (Y = Mo, Nb, Zr) by first- principles density functional theory using the generalized gradient approximation. It is found that the calculated lattice constants are in good agreement with the theoretical values. We observe that the Cu2MnAl-type structure is more stable than the Hg2CuTi type. The calculated total magnetic moments of Mn2NbSn and Mn2ZrSn are 1 μB and 2 μB at the equilibrium lattice constant of 6.18 Å and 6.31 Å, respectively, for the Cu2MnAl-type structure. Mn2MoSn have a metallic character in both Hg2CuTi and Cu2MnAl type structures. The total spin magnetic moment obeys the Slater-Pauling rule. Half-metal exhibits 100% spin polarization at the Fermi level. Thus, these alloys are promising magnetic candidates in spintronic devices.

Electronic and Optical Properties of the Zn and Mg Doped AlN

2010 ◽  
Vol 663-665 ◽  
pp. 195-198 ◽  
Author(s):  
Xue Mei Cai ◽  
Yuan Luo
Keyword(s):  
Optical Properties ◽  
Imaginary Part ◽  
Density Functional ◽  
Absorption Peak ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Pseudo Potential ◽  
Mg Doped

The electronic and optical properties of hexagonal wurtzite AlN doped with Zn and Mg are studied based on the density functional theory. The density of states, dielectric function and absorption spectra are calculated using plane-wave ultrasoft pseudo-potential and the generalized gradient approximation (GGA). The absorption peaks are found during 0-13 eV and 43-48 eV in Mg doped AlN, while in Zn doped AlN, only during 0-15eV. The absorption peak about 43-48 eV found in Mg doped AlN is due to the transition of the deep 2p energy level in Mg to conduction band. The first peak of the dielectric imaginary part is related to the transition of the doped atoms. The peak of the dielectric imaginary part and absorption peak appears about 8 eV is due to the transition of N 2p to Al 3p state. Results show that the electronic and the optical properties of hexagonal wurtzite AlN are directly related to the electronic structure of the impurities in the crystal.

Theoretical Study on Crystal Structure and Hydrogen Storage Properties of Sodium Hydride

2011 ◽  
Vol 287-290 ◽  
pp. 1348-1351
Author(s):  
Jie Hong Lei ◽  
Zheng Zhou Yan ◽  
Hao Duan ◽  
Yun Juan Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Sodium Hydride ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Hydrogen Storage Properties ◽  
Theoretical Results ◽  
Storage Properties ◽  
Good Agreement

In this paper, the crystal structure and hydrogen storage properties of the sodium hydride at different x value (NaHxD1-x, NaHxT1-x, NaDxT1-x; x=0, 0.25, 0.5, 0.75, 1.0) are investigated by using density functional theory within the generalized gradient approximation (GGA). The calculated results of NaH (D, T) are in good agreement with the other theoretical results. It has been found that, densities decreased with the increase of x value, while lattice parameters stay constant. The hydrogen storage properties of sodium hydride were predicted. The density-value x (ρ-x) relationship, the variations of the hydrogen storage properties with different crystal structure were obtained systematically.

Study of Structural, Electronic and Optical Properties of Lanthanum Doped Perovskite PZT Using Density Functional Theory

2017 ◽  
Vol 864 ◽  
pp. 127-132 ◽  
Author(s):  
N.H. Hussin ◽  
Mohamad Fariz Mohamad Taib ◽  
Mohd Hazrie Samat ◽  
N. Jon ◽  
Oskar Hasdinor Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Ferroelectric Materials ◽  
Good Prediction ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties

Ferroelectric materials of lanthanum (La) doped PbZrTiO3 (PLZT) were investigated via first principles study. The structural, electronic and optical properties of PLZT in tetragonal structure (P4mm space group) were performed in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA) methods. The calculated results of structural properties of PLZT were seen to be approximately close to the experimental data. The results of the electronic part were covered with the calculation of energy band gap and density of states (DOS). The highest valence band (VB) which lies at the Fermi level (EF) was dominated by the O 2p at F point. The conduction band (CB) of PLZT occurred at G point, which was primarily dominated by Ti 3d mixed at Pb and La p-state. Whereas the optical part was covered with the refractive index and absorption. The refractive index, n and the extinction coefficient, k were calculated with respect to photon energy. Those results obtained could be such a good prediction in studying parameters and properties of new materials.

Density functional theory study of the effect of Vanadium doping on electronic and optical properties of NiO

2019 ◽  
Vol 08 (02) ◽  
pp. 1950007
Author(s):  
Fidele J. Twagirayezu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Optical Transition ◽  
Function Analysis ◽  
Potential Candidate ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Vanadium Doping

The effect of Vanadium (V) doping on electronic and optical properties of NiO is discussed. Electronic and optical properties of a 32-atom supercell of V[Formula: see text]Ni[Formula: see text]O [Formula: see text] obtained from first-principles calculations, performed within density functional theory (DFT), using the generalized gradient approximation (GGA) with the Hubbard potential [Formula: see text] were studied and compared to those of a 32-atom supercell of pure NiO. From the electronic structure and complex dielectric function analysis, the V doping causes the reduction of the bandgap by inducing the localized V [Formula: see text] state in the NiO bandgap region, and the first optical transition for V-doped NiO occurs at a lower frequency than the one for the intrinsic NiO. The bandgap shrinkage to about 2 eV makes NiO when doped with V a potential candidate for visible light range application in photocatalytic applications. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for V-doped NiO are compared to those of pristine NiO.

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