High-pressure structural, electronic and optical properties of KMgF3: A first-principles study

Cui, Shouxin; Feng, Wenxia; Hu, Haiquan; Feng, Zhenbao; Wang, Yuanxu

doi:10.1016/j.jallcom.2009.05.005

Cited by 23 publications

(9 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The origin of this discrepancy is probably due to the use of Generalized Gradient Approximations (GGA) which generally underestimates the band gap in semiconductors and insulators [26], thus the scissors operator is widely used to amend the calculation results [27][28][29][30]. Our calculation results about the perfect KMgF 3 crystal are in agreement with those of calculations using LDA method [31][32][33].…”

Section: Electronic Structuresupporting

confidence: 74%

First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

Cheng

Liu

Zhang

et al. 2010

Nuclear Instruments and Methods in Physics Research Section B:

View full text Add to dashboard Cite

Section: Electronic Structuresupporting

confidence: 74%

First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

Cheng

Liu

Zhang

et al. 2010

Nuclear Instruments and Methods in Physics Research Section B:

View full text Add to dashboard Cite

“…The electrical conductivity of LuNiBi and LuNiSb compounds increases with temperature. It reaches a maximum value of 1.48 × 10 19 (1/Ω cm s) and 1.1 × 10 19 (1/Ω cm s) for a temperature of 1000 K, respectively.…”

Section: Thermoelectric Propertiesmentioning

confidence: 97%

“…In the calculations of the optical properties of the compounds LuNiBi and LuNiSb, we used the GGA-mBJ (modified Becke-Johnson) [9]. The results of calculations of the imaginary part ε 2 (ω) and of the real (dispersive) part ε 1 (ω) of the dielectric function [18][19][20] in the energy range from 0 to 13.5 eV for these compounds are illustrated in Fig. 6a-b.…”

Section: Optical Propertiesmentioning

confidence: 99%

First-Principles Calculations of Structural, Electronic, Optical, and Thermoelectric Properties of LuNiBi and LuNiSb Half-Heusler

Touia

Benyahia

Tekin

2021

J Supercond Nov Magn

View full text Add to dashboard Cite

The structural, electronic, optical, and thermo-electric properties of LuNiBi and LuNiSb Half-Heusler have been studied using a full potential linearized augmented plane-wave (FP-LAPW) method. The results of the calculations presented in this work were obtained through the use of different approximations GGA-PBE, GGA-PBEsol, GGA-WC, and mBJ-GGA. The electronic band structures exhibit that the LuNiBi and LuNiSb alloys have a small indirect gaps in the valence band and the conduction band at points Г and X, revealing the semiconductor character in both compounds. The complex dielectric function ε (ω), optical conductivity σ (ω), extinction coefficient к (ω), refractive index n (ω), and reflectivity R (ω) as a function of photon energy are calculated using mBJ-GGA approximation, that is yielding results in good accordance with available experimental data. On the other hand, the variations of the thermal conductivity, power factor, figure of merit ZT, Seebeck coefficient, and electrical conductivity, as a function of temperature, have been investigated. Most of the optical and thermoelectric properties of LuNiSb and LuNiBi materials are not available in the literature; this makes the present work as a detailed comparative study between both compounds and opens the path for other future accurate theoretical studies to find the promising substitute for the interesting and more efficient thermoelectric device in industry.

show abstract

“…In addition, the wide bandgap can make the crystal a good host for doping to study the properties of luminescence spectra [43]. Similar sub-band structures were also found in CsCaF 3 [13] and KMgF 3 [12] although these two are normal fluoroperovskites. The other two sub-bands are located at about À23 and À20 eV, respectively.…”

Section: Electronic Propertiesmentioning

confidence: 61%

“…These crystals attracted the attention of researchers because such crystals like KZnF 3 , CsCaF 3 , KMgF 3 have many interesting doped properties that make them suitable to be used in tunable lasers. Some other properties, such as electronic and elastic properties of this type of crystals were theoretically studied . Among fluoroperovskites, BaLiF 3 is a very unusual one because its body center is occupied by the small single‐valent Li + ion instead of the divalent metal ion in normal fluoroperovskites , so it is an inverted fluoroperovskite.…”

Section: Introductionmentioning

confidence: 99%

Electronic and elastic properties of BaLiF₃with pressure effects: First-principles study

Cui

Wang

et al. 2016

Phys. Status Solidi B

View full text Add to dashboard Cite

BaLiF 3 is an important optical crystal for use as a window material in the ultraviolet region. In this work, we studied the electronic and elastic properties of BaLiF 3 with pressure effects by the generalized gradient approximation within the density-functional method. Studies indicate that BaLiF 3 is mechanically stable and almost elastically isotropic up to 190 GPa, which is considerably higher than the previously reported value. The changing trends of its elastic constants, bulk modulus, B/G ratio, Poisson ratio, and Debye temperature with pressure were systematically investigated. Electronic property calculations reveal that BaLiF 3 is an ionic insulator with a bandgap of 6.14 eV at 0 GPa and the bandgap is formed by Ba-5d states and F-2p states. Two interesting phenomena are found: one is that the bandgap of BaLiF 3 first increases and then decreases with increasing pressure and the reason for this is explored. Another is that Li-2s states only appear above the Fermi level in this inverted fluoroperovskite.

show abstract

High-pressure structural, electronic and optical properties of KMgF3: A first-principles study

Cited by 23 publications

References 28 publications

First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

First-Principles Calculations of Structural, Electronic, Optical, and Thermoelectric Properties of LuNiBi and LuNiSb Half-Heusler

Electronic and elastic properties of BaLiF₃with pressure effects: First-principles study

Contact Info

Product

Resources

About

High-pressure structural, electronic and optical properties of KMgF3: A first-principles study

Cited by 23 publications

References 28 publications

First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

First-Principles Calculations of Structural, Electronic, Optical, and Thermoelectric Properties of LuNiBi and LuNiSb Half-Heusler

Electronic and elastic properties of BaLiF3with pressure effects: First-principles study

Contact Info

Product

Resources

About

Electronic and elastic properties of BaLiF₃with pressure effects: First-principles study