Experimental study of the electronic structure of KMg<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">F</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Daniels, R. R.; Margaritondo, G.; Heaton, Richard A.; Lin, Chun C.

doi:10.1103/physrevb.27.3878

Cited by 32 publications

(11 citation statements)

References 7 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…3. For the perfect KMgF 3 crystal, the major contribution to valence band maximum (VBM) is mainly from F 2p states from À10.3 to À6.05 eV well coincide with the experimental results [23], while its conduction band minimum (CBM) is composed of the 3s state of F À , 4s state of K + and 3s state of Mg 2+ . The calculated band gap of the perfect KMgF 3 crystal is 7.6 eV, which is much smaller than the experimental value (12.4 eV) [24,25], then the shifting value of the scissors operator Dc is chosen as 4.8 eV.…”

Section: Electronic Structuresupporting

confidence: 65%

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: 65%

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 calculated indirect band gap is found to be 9.55 eV within PBE0 level using PBE-optimized geometry. Since the calculated band gap is 2.85 eV lower in comparison to the experimental value (12.40 eV), , we have employed the HSE hybrid functional with increased HF mixing. To choose the mixing parameter, we have systematically varied the quantity of HF mixing from the standard value (25%), optimized the geometry in each case, and calculated the band gap using the corresponding optimized geometry.…”

Section: Resultsmentioning

confidence: 99%

An Ab Initio Perspective on the Key Vacancy Defects of KMgF₃

Modak

2021

J. Phys. Chem. C

View full text Add to dashboard Cite

Perovskite-type KMgF3, which represents a distinct class of multifunctional materials, has drawn immense interest in the advanced technological fields due to its various attractive properties. However, these properties are strongly influenced by the presence of various vacancy point defects in the host crystal structure. This drives us to gain a detailed knowledge of the defect chemistry in KMgF3 by investigating geometry, electronic structure, defect formation energies, and charge transition levels. To achieve reliable results, we have adopted hybrid density functional calculations. To find out the stable growth condition for all possible vacancy defects and vacancy cluster defects in KMgF3, calculations of defect formation energies under different chemical potential range have been carried out. Among all the vacancy defects considered in this study, the calculated formation energy for VMg in a −2 charge state is found to be a more negative value as the Fermi energy level approached toward the conduction band minimum irrespective of the chemical potential range. The present study explored the role of different vacancy defects in creating impurity states in the band gap region by detailed analysis of electronic structure in each case. It has been observed that the impact of anion vacancy and their aggregation on the electronic structure of KMgF3 is much more prominent than that of cation vacancy. The electrical and optical properties of KMgF3 in the presence of various defects have been described on the basis of calculated thermodynamic and optical charge transition levels, respectively. It has been revealed that the cation vacancy defects are not likely to form deep defect states, while anion vacancy and their aggregation act as deep donor defects. The mixed cluster vacancy of K and F pair behaves differently with respect to Mg and F pair in the optical property. The cation vacancies have hardly any contribution to the observed optical spectrum, which is consistent with experimental observation. Thus, an unambiguous and ultimate clarification of the fundamental absorption and emission processes in KMgF3 has been accomplished in the present study.

show abstract

“…Ternary fluorides with the perovskite crystal structure have been extensively studied over several decades, as they have several potential applications because of their optical properties 1,2 , high-temperature super-ionic behaviour 3 , and physical properties, such as ferroelectricity 4 , antiferromagnetism 5 , and semiconductivity 6 . The application of CsCdF 3 in the field of luminesence 7,8,9 has motivated several experimental and theoretical investigations of defect structures involving 3d transition metal ions.…”

Section: Introductionmentioning

confidence: 99%

High-pressure structural study of fluoro-perovskiteCsCdF3up to 60 GPa: A combined experimental and theoretical study

et al. 2010

View full text Add to dashboard Cite

The structural behaviour of CsCdF 3 under pressure is investigated by means of theory and experiment. High-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of 60 GPa using synchrotron radiation. The cubic P m3m crystal symmetry persists throughout this pressure range. Theoretical calculations were carried out using the full-potential linear muffin-tin orbital method within the local density approximation and the generalized gradient approximation for exchange and correlation effects. The calculated ground state properties -the equilibrium lattice constant, bulk modulus and elastic constants -are in good agreement with experimental results. Under ambient conditions, CsCdF 3 is an indirect gap insulator with the gap increasing under pressure.

show abstract

Experimental study of the electronic structure of KMgF3

Cited by 32 publications

References 7 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

An Ab Initio Perspective on the Key Vacancy Defects of KMgF₃

High-pressure structural study of fluoro-perovskiteCsCdF3up to 60 GPa: A combined experimental and theoretical study

Contact Info

Product

Resources

About

Experimental study of the electronic structure of KMgF3

Cited by 32 publications

References 7 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

An Ab Initio Perspective on the Key Vacancy Defects of KMgF3

High-pressure structural study of fluoro-perovskiteCsCdF3up to 60 GPa: A combined experimental and theoretical study

Contact Info

Product

Resources

About

An Ab Initio Perspective on the Key Vacancy Defects of KMgF₃