TY  - JOUR
AU  - Wu, Bing
AU  - Yang, Menglin
AU  - Yan, Yanci
AU  - Ma, Chonggeng
AU  - Zhang, Hongwu
AU  - Brik, Mikhail G.
AU  - Dramićanin, Miroslav
AU  - Valiev, Uygun V.
AU  - Piasecki, Michał M.
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9758
AB  - Elpasolite crystals are very important materials, both from the applied and fundamental points of view. Those elpasolites, which contain rare earth ions with a high atomic number Z, are very much suitable for the low-cost high-performance gamma-ray detection, applications in medicine, food industry, nuclear energy production, processing, and detection of nuclear proliferation. The thermal and structural stabilities are important parameters required for detecting applications, because the performance conditions for such devices are usually very harsh. Since it is widely believed that elpasolites may have even better detection properties, the lack of systematic studies on the elpasolites and thus the unavailability of reliable data on their physical properties and trends in their variation caused by chemical composition considerably hinders search for more efficient new materials. Therefore, to fill in this gap and provide with all essential information about a large number of elpasolites crystals, for the first time, the structural stability, elastic, vibrational, and electronic properties of 60 cubic elpasolite Cs2NaLnX6 (Ln = La, …, Lu, X = F, Cl, Br, I) crystals were consistently calculated in the framework of the same computational approach based on the density functional theory (DFT). Variation of all calculated parameters (such as the lattice constants, elastic constants, Debye temperature, normal vibrational modes frequencies, Mulliken effective charges, bond populations, and band gaps) across the considered groups of crystals was analyzed and several trends, which are important for the search and preparation of new stable materials with improved performance, were identified. © 2020 The American Ceramic Society (ACERS)
T2  - Journal of the American Ceramic Society
T1  - Effects of chemical composition on the structural stability, elastic, vibrational, and electronic properties of Cs2NaLnX6 (Ln = La…Lu, X = F, Cl, Br, I) elpasolites
VL  - 104
IS  - 3
SP  - 1489
EP  - 1500
DO  - 10.1111/jace.17565
ER  - 

@article{
author = "Wu, Bing and Yang, Menglin and Yan, Yanci and Ma, Chonggeng and Zhang, Hongwu and Brik, Mikhail G. and Dramićanin, Miroslav and Valiev, Uygun V. and Piasecki, Michał M.",
year = "2021",
abstract = "Elpasolite crystals are very important materials, both from the applied and fundamental points of view. Those elpasolites, which contain rare earth ions with a high atomic number Z, are very much suitable for the low-cost high-performance gamma-ray detection, applications in medicine, food industry, nuclear energy production, processing, and detection of nuclear proliferation. The thermal and structural stabilities are important parameters required for detecting applications, because the performance conditions for such devices are usually very harsh. Since it is widely believed that elpasolites may have even better detection properties, the lack of systematic studies on the elpasolites and thus the unavailability of reliable data on their physical properties and trends in their variation caused by chemical composition considerably hinders search for more efficient new materials. Therefore, to fill in this gap and provide with all essential information about a large number of elpasolites crystals, for the first time, the structural stability, elastic, vibrational, and electronic properties of 60 cubic elpasolite Cs2NaLnX6 (Ln = La, …, Lu, X = F, Cl, Br, I) crystals were consistently calculated in the framework of the same computational approach based on the density functional theory (DFT). Variation of all calculated parameters (such as the lattice constants, elastic constants, Debye temperature, normal vibrational modes frequencies, Mulliken effective charges, bond populations, and band gaps) across the considered groups of crystals was analyzed and several trends, which are important for the search and preparation of new stable materials with improved performance, were identified. © 2020 The American Ceramic Society (ACERS)",
journal = "Journal of the American Ceramic Society",
title = "Effects of chemical composition on the structural stability, elastic, vibrational, and electronic properties of Cs2NaLnX6 (Ln = La…Lu, X = F, Cl, Br, I) elpasolites",
volume = "104",
number = "3",
pages = "1489-1500",
doi = "10.1111/jace.17565"
}

Wu, B., Yang, M., Yan, Y., Ma, C., Zhang, H., Brik, M. G., Dramićanin, M., Valiev, U. V.,& Piasecki, M. M.. (2021). Effects of chemical composition on the structural stability, elastic, vibrational, and electronic properties of Cs2NaLnX6 (Ln = La…Lu, X = F, Cl, Br, I) elpasolites. in Journal of the American Ceramic Society, 104(3), 1489-1500.
https://doi.org/10.1111/jace.17565

Wu B, Yang M, Yan Y, Ma C, Zhang H, Brik MG, Dramićanin M, Valiev UV, Piasecki MM. Effects of chemical composition on the structural stability, elastic, vibrational, and electronic properties of Cs2NaLnX6 (Ln = La…Lu, X = F, Cl, Br, I) elpasolites. in Journal of the American Ceramic Society. 2021;104(3):1489-1500.
doi:10.1111/jace.17565 .

Wu, Bing, Yang, Menglin, Yan, Yanci, Ma, Chonggeng, Zhang, Hongwu, Brik, Mikhail G., Dramićanin, Miroslav, Valiev, Uygun V., Piasecki, Michał M., "Effects of chemical composition on the structural stability, elastic, vibrational, and electronic properties of Cs2NaLnX6 (Ln = La…Lu, X = F, Cl, Br, I) elpasolites" in Journal of the American Ceramic Society, 104, no. 3 (2021):1489-1500,
https://doi.org/10.1111/jace.17565 . .

TY  - JOUR
AU  - Wang, Y.
AU  - Chen, Wenbo
AU  - Liu, Feilong
AU  - Yang, D. W.
AU  - Tian, Ya
AU  - Ma, Chong-Geng
AU  - Dramićanin, Miroslav
AU  - Brik, Mikhail G.
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S2211379719305327
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8091
AB  - Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB 2 X 4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels. © 2019
T2  - Results in Physics
T1  - High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds
VL  - 13
SP  - 102180
DO  - 10.1016/j.rinp.2019.102180
ER  - 

@article{
author = "Wang, Y. and Chen, Wenbo and Liu, Feilong and Yang, D. W. and Tian, Ya and Ma, Chong-Geng and Dramićanin, Miroslav and Brik, Mikhail G.",
year = "2019",
abstract = "Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB 2 X 4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels. © 2019",
journal = "Results in Physics",
title = "High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds",
volume = "13",
pages = "102180",
doi = "10.1016/j.rinp.2019.102180"
}

Wang, Y., Chen, W., Liu, F., Yang, D. W., Tian, Y., Ma, C., Dramićanin, M.,& Brik, M. G.. (2019). High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds. in Results in Physics, 13, 102180.
https://doi.org/10.1016/j.rinp.2019.102180

Wang Y, Chen W, Liu F, Yang DW, Tian Y, Ma C, Dramićanin M, Brik MG. High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds. in Results in Physics. 2019;13:102180.
doi:10.1016/j.rinp.2019.102180 .

Wang, Y., Chen, Wenbo, Liu, Feilong, Yang, D. W., Tian, Ya, Ma, Chong-Geng, Dramićanin, Miroslav, Brik, Mikhail G., "High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds" in Results in Physics, 13 (2019):102180,
https://doi.org/10.1016/j.rinp.2019.102180 . .