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

被引：12

作者：

Shah, Saima Ahmad ^{[1
,2
]}

Husain, Mudasser ^{[3
]}

Rahman, Nasir ^{[3
]}

Sohail, Mohammad ^{[3
]}

Khan, Rajwali ^{[3
]}

Alataway, Abed ^{[4
]}

Dewidar, Ahmed Z. ^{[4
,5
]}

Elansary, Hosam O. ^{[6
,7
,8
]}

Abu El Maati, Lamia ^{[9
]}

Yessoufou, Kowiyou ^{[8
]}

Ullah, Asad ^{[10
]}

Khan, Aurangzeb ^{[1
,11
]}

机构：

[1] Abdul Wali Khan Univ, Dept Phys, Mardan 23200, Pakistan

[2] Shaheed Benazir Bhutto Women Univ, Dept Phys, Peshawar 00384, Pakistan

[3] Univ Lakki Marwat, Dept Phys, Lakki Marwat 28420, Pakistan

[4] King Saud Univ, Prince Sultan Inst Environm Water & Desert Res, Riyadh 11451, Saudi Arabia

[5] King Saud Univ, Coll Food & Agr Sci, Dept Agr Engn, Riyadh 11451, Saudi Arabia

[6] King Saud Univ, Coll Food & Agr Sci, Plant Prod Dept, Riyadh 11451, Saudi Arabia

[7] Alexandria Univ, Fac Agr El Shatby, Floriculture Ornamental Hort & Garden Design Dept, Alexandria 21545, Egypt

[8] Univ Johannesburg, Dept Geog Environm Management & Energy Studies, APK Campus, ZA-2006 Johannesburg, South Africa

[9] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Phys, POB 84428, Riyadh 11681, Saudi Arabia

[10] Univ Lakki Marwat, Dept Math Sci, Lakki Marwat 28420, Pakistan

[11] Univ Lakki Marwat, Lakki Marwat 28420, Pakistan

来源：

MATERIALS | 2022年 / 15卷 / 16期

关键词：

DFT; fluoroperovskites; elastic properties; structural properties; electronic properties; DENSITY-FUNCTIONAL THEORY; MODULUS;

D O I：

10.3390/ma15165684

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This work displays the structural, electronic, elastic, optical, and magnetic properties in spin-polarized configurations for cubic fluoroperovskite ABF(3) (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 a(0), 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 properties including anisotropy factor (A), elastic constants, i.e., C-11, C-12, and C-44, Poisson's ratio (v), shear modulus and (G), Young's modulus (E) are computed. In terms of elastic properties, the higher (bulk modulus) "B" and ratio of "B/G" yield that these materials exhibit a ductile character. Magnetic properties indicate that both the compounds are ferromagnetic. In addition, investigations of the optical spectra including the real (epsilon(1)(omega)) and imaginary (epsilon(2)(omega)) component of the dielectric function, refractive index n(omega), optical reflectivity R(omega), optical conductivity sigma(omega), absorption coefficient alpha(omega), energy loss function L(w), and electron extinction coefficient k(omega) are carried out which shows the transparent nature of TlVF3 and TlNbF3. Based on the reported research work on these selected materials, their applications can be predicted in many modern electronic gadgets.

引用

页数：9