Computational Study of Elastic, Structural, Electronic, and Optical Properties of GaMF3 (M = Be and Ge) Fluoroperovskites, Based on Density Functional Theory (original) (raw)

Structural, Electronic, Elastic, and Optical Characteristics of AgZF3 (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation

Molecules

This research is being conducted to learn more about various compounds and their potential uses in various fields such as renewable energy, electrical conductivity, the study of optoelectronic properties, the use of light-absorbing materials in photovoltaic device thin-film LEDs, and field effect transistors (FETs). AgZF3 (Z = Sb, Bi) compounds, which are simple, cubic, ternary fluoro-perovskites, are studied using the FP-LAPW and low orbital algorithm, both of which are based on DFT. Structure, elasticity and electrical and optical properties are only some of the many features that can be predicted. The TB-mBJ method is used to analyze several property types. An important finding of this study is an increase in the bulk modulus value after switching Sb to Bi as the metallic cation designated as “Z” demonstrates the stiffness characteristic of a material. The anisotropy and mechanical balance of the underexplored compounds are also revealed. Our compounds are ductile, as evidenced b...

THEORETICAL INVESTIGATION OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF THE MAGNESIUM-BASED FLUOROPEROVSKITE COMPOUNDS XMgF3 (X= Ga, Al, In)

2020

Ab initio investigations of the Mg-based fluoroperovskite XMgF3 (X = Ga, Al and In) compounds were calculated by using the full-potential linearized augmented plane wave method. The various physical properties were computed using the WIEN2k code. The structural parameters of these compounds agreed with previous predictions within acceptable limits.This study revealed that GaMgF3 and InMgF3 compounds were anisotropic, ductile, and mechanically stable, while GaMgF3 was found to be more rigid and less compressible than InMgF3. Furthermore, it was shown that the third compound investigated, AlMgF3, was mechanically unstable. The electronic band structure of AlMgF3 and InMgF3 was of a semiconductor with an indirect (M – X) band gap with an energy of 2.49 eV and 2.98 eV, respectively, while GaMgF3 was found to be an insulator with a direct (X–X) band gap with and energy of 3.86 eV. We found that the bonding force between the atoms was mostly ionic with just a little covalent nature. The u...

DFT Based First-Principle Study of the Structural, Elastic, Electronic and Optical Properties of Beryllium-Based Fluoroperovskites BeMF3 (M = Ti and V)

2021

A presented theoretical comprehensive study predicts and examine the outcomes of Structural, elastic, electronic and optical properties of Beryllium-Based Flouoroperovskites BeMF3 (M = Ti and V) compounds which is performed based on DFT (Density Functional Theory). The theoretical computation is done through the simulation package of WIEN2K, in which the implemented method of Full-Potential Linearized Augmented Plane Wave (FPLAPW) is used. For the treatment of exchange correlation potential, the Generalized Gradient Approximation (GGA) is used for structural and elastic properties while the Modified Becke– Johnson (mBJ) exchange potential is used for the better understanding of elctronic and optical properties. Structural optimization is done with Birch–Murnaghan equation of state, for the outcomes of fundamental optimized lattice parameters. The optimized 4.0833 Å and 4.0112 Å lattice constants are founded for the BeTiF3 and BeVF3 respectively and we found that both these compounds...

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds

Molecules

This work describes an ab initio principle computational examination of the optical, structural, elastic, electronic and mechanical characteristics of aluminum-based compounds AlRF3 (R = N, P) halide-perovskites. For optimization purposes, we used the Birch–Murnaghan equation of state and discovered that the compounds AlNF3 and AlPF3 are both structurally stable. The IRelast software was used to compute elastic constants (ECs) of the elastic properties. The aforementioned compounds are stable mechanically. They exhibit strong resistance to plastic strain, possess ductile nature and anisotropic behavior and are scratch-resistant. The modified Becke–Johnson (Tb-mBJ) approximation was adopted to compute various physical properties, revealing that AlNF3 and AlPF3 are both metals in nature. From the density of states, the support of various electronic states in the band structures are explained. Other various optical characteristics have been calculated from the investigations of the ban...

Heavy Thallium Based Fluoroperovskite TlAF3 (A = Ge, Sn and Pb) Compounds: A Computational Investigation

2021

Combination of heavy elements in forming a stable system leads to enhancement in effective atomic number making it desirable in many applications such as detection and shielding of radiation. We present our theoretical investigations on new Thallium based heavy fluoroperovskites TlAF3 (A = Ge, Sn and Pb). The study is carried out to explore the structural, elastic, electronic, and optical properties through the Density Functional Theory (DFT) using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method implemented in WIEN2k. Generalized Gradient Approximation with consideration of electronic correlation effects (GGA+U) was employed for calculations. The lattice constants deduced from the optimization curves were found to be in the range of 4.00 Å to 4.85 Å. Elastic properties were obtained from the calculated elastic constants. From band structure calculations, it is evident that the bandgaps range from 0.84 to 1.89 eV. All the studied compounds exhibit indirect bandgap...

Insight into the Structural, Electronic, Elastic, Optical, and Magnetic Properties of Cubic Fluoroperovskites ABF3 (A = Tl, B = Nb, V) Compounds: Probed by DFT

Materials

This work displays the structural, electronic, elastic, optical, and magnetic properties in spin-polarized configurations for cubic fluoroperovskite ABF3 (A = Tl, B = Nb, V) compounds studied by density functional theory (DFT) by means of the Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach. The ground state characteristics of these compounds, i.e., the lattice parameters a0, bulk modulus (B), and its pressure derivative B′ are investigated. The structural properties depict that the selected compounds retain a cubic crystalline structure and have stable ground state energy. Electronic-band structures and DOS (density of states) in spin-polarized cases are studied which reports the semiconducting nature of both materials. The TDOS (total density of states) and PDOS (partial density of states) studies in both spin configurations show that the maximum contributions of states to the different bands is due to the B-site (p-states) atoms as well as F (p-states) atoms. Elastic propertie...

FIRST PRINCIPLE STUDY OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF CUBIC FLUOROPEROVSKITES: (ZnXF3, X = Y, Bi)

2020

In the scheme of density functional theory (DFT) and by means of the fullpotential linearized augmented plane wave process within the generalized gradient approximation, the structural, electronic and elastic properties of ZnXF3 (X = Y, Bi) were investigated for the first time. The structural parameters for each compound were observed to be consistent to those reported in the literature. It is observed that both of the compounds had a narrow band gap and that one of the compounds (ZnBiF3) had a direct band gap of 0.5 eV from (M-M), while the other one (ZnYF3) had an indirect band gap from (M-X) of 1.95 eV. The total electronic properties of ZnXF3 (X = Y, Bi) were mainly controlled by the Zn atom, while in the partial electronic properties and the density of states the major contribution came from the Zn-d state and a minor contribution came from the F-p state. For the elastic properties, calculations were made of the elastic constants, the shear modulus, the anisotropy factor, Young...

First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials

Heliyon

Perovskite materials play a vital role in the field of material science via experimental as well as theoretical calculations. Radium semiconductor materials are considered the backbone of medical fields. These materials are considered in high technological fields to be used as controlling the decay ability. In this study, radium-based cubic fluoro-perovskite XRaF 3 (where X = Rb and Na) are calculated using a DFT (density functional theory). These compounds are cubic nature with 221 space groups that construct on CASTEP (Cambridge-serial-total-energy-package) software with ultra-soft PPPW (pseudo-potential plane-wave) and GGA (Generalized-Gradient-approximation)-PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional. The structural, optical, electronic, and mechanical properties of the compounds are calculated. According to the structural properties, NaRaF 3 and RbRaF 3 have a direct bandgap with 3.10eV and 4.187eV of NaRaF 3 and RbRaF 3 , respectively. Total density of states (DOS) and partial density of states (PDOS) provide confirmation to the degree of electrons localized in distinct bands. NaRaF 3 material is semiconductors and RbRaF 3 is insulator, according to electronic results. The imaginary element dispersion of the dielectric function reveals its wide variety of energy transparency. In both compounds, the optical transitions are examined by fitting the damping ratio for the notional dielectric function scaling to the appropriate peaks. The absorption and the conductivity of NaRaF 3 compound is better than the RbRaF 3 compound which make it suitable for the solar cell applications increasing the efficiency and work function. We observed that both compounds are