The Influence of the A Monovalent Cation on Structural and Vibrational Properties of AVF3 Perovskites: A DFT Computational Study
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Raman Spectroscopy"
DOI: 10.1002/jrs.6828
Abstract: The IR and Raman spectra of five AVF3 compounds (A = Li, Na, K, Rb, and Cs) is computed by using an all electron Gaussian type basis set, the hybrid B3LYP functional, and the CRYSTAL code. For… read more here.
Keywords: vibrational properties; influence monovalent; monovalent cation; cation structural ... See more keywords
Elucidation of structural, vibrational and dielectric properties of transition metal (Co 2+ ) doped spinel Mg-Zn chromites
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2018.01.094
Abstract: Abstract Co 2+ doped Mg–Zn spinel chromite compositions Mg 0.5 Zn 0.5- x Co x Cr 2 O 4 (0.0 ≤ x ≤ 0.5) have been synthesized by the high-temperature solid state method. Synchrotron and X-ray diffraction… read more here.
Keywords: spinel chromites; doped spinel; elucidation structural; structural vibrational ... See more keywords
Structural, vibrational, and thermochemical properties of the monazite-type solid solution La1–xPrxPO4
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2016.09.032
Abstract: Abstract The monazite-type solid solution La 1 − x Pr x PO 4 was synthesized by solid-state reaction and extensively investigated using electron microprobe and thermogravimetric analyses, differential scanning and high-temperature oxide melt solution calorimetry,… read more here.
Keywords: monazite type; type solid; solution; solid solution ... See more keywords
Structural and vibrational analyses of CePO4 synthetic monazite samples under an optimized precipitation process
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.129150
Abstract: Abstract Ce-phosphate (CePO4) with a monazite structure has been synthesized via a precipitation method using parameters optimized for calcination time, calcination temperature, pH, precipitation time and variable Cerium (Ce3+) ratios vs the P. A suite… read more here.
Keywords: precipitation; ce3 ratios; monazite; spectroscopy ... See more keywords
Delineating the Effects of Counterions on the Structural and Vibrational Properties of U(IV) Lindqvist Polyoxometalate Complexes
Sign Up to like & getrecommendations! Published in 2025 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.5c00033
Abstract: Herein we conducted a full investigation into the fundamental structural and vibrational properties of uranium(IV) Peacock–Weakley-type lacunary Lindqvist (W10) polyoxometalate (POM) complexes. We recently demonstrated the importance of the secondary lattice elements in tuning the… read more here.
Keywords: vibrational properties; polyoxometalate; distortion; structural vibrational ... See more keywords
Structural and vibrational properties of agrellite
Sign Up to like & getrecommendations! Published in 2020 at "Scientific Reports"
DOI: 10.1038/s41598-020-72631-1
Abstract: Agrellite, NaCa2Si4O10F, is a tubular silicate mineral which crystal structure is characterized by extended [Si8O20]8– tubes and has a two-dimensional channel system. The mineral is a representative of a complex silicate family which contains some… read more here.
Keywords: channel system; properties agrellite; spectroscopy; structural vibrational ... See more keywords
The investigation of structural and vibrational properties and optical behavior of Ti-doped La0.67Ba0.25Ca0.08Mn(1−x)TixO3 (x = 0.00, 0.05 and 0.10) manganites
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra07407d
Abstract: The influence of Ti4+ ions incorporated into the B site on the structural, vibrational and optical properties of La0.67Ba0.25Ca0.08Mn(1−x)TixO3 (LBCM(1−x)Tx), a polycrystalline compound prepared by a molten salt method, was discussed. read more here.
Keywords: 67ba0 25ca0; 25ca0 08mn; 08mn tixo3; la0 67ba0 ... See more keywords
How structural and vibrational features affect optoelectronic properties of non-stoichiometric quantum dots: computational insights.
Sign Up to like & getrecommendations! Published in 2023 at "Nanoscale"
DOI: 10.1039/d2nr06785d
Abstract: While stoichiometric quantum dots (QDs) have been well studied, a significant knowledge gap remains in the atomistic understanding of the non-stoichiometric ones, which are predominantly present during the experimental synthesis. Here, we investigate the effect… read more here.
Keywords: quantum dots; non stoichiometric; rich qds; stoichiometric quantum ... See more keywords
Structural and vibrational properties of lanthanide Lindqvist polyoxometalate complexes.
Sign Up to like & getrecommendations! Published in 2024 at "Dalton transactions"
DOI: 10.1039/d4dt00786g
Abstract: Molecular spin qubits have demonstrated immense potential in quantum information science research due to the addressability of electron spins using microwave frequencies, and the scalability and tunability of molecular systems. Exemplary in this regard is… read more here.
Keywords: vibrational properties; lindqvist polyoxometalate; polyoxometalate; properties lanthanide ... See more keywords
Structural and vibrational properties of lithium under ambient conditions within density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.99.014111
Abstract: We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS)… read more here.
Keywords: ambient conditions; structural vibrational; vibrational properties; lithium ambient ... See more keywords
Pressure effect on the electronic, structural, and vibrational properties of layered 2H−MoTe2
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.99.024111
Abstract: Xiao-Miao Zhao,1,2,3 Han-yu Liu,3 Alexander F. Goncharov,3 Zhi-Wei Zhao,2 Viktor V. Struzhkin,3 Ho-Kwang Mao,3,1 Alexander G. Gavriliuk,4,5,6 and Xiao-Jia Chen1,7,3,* 1Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China 2College of Materials… read more here.
Keywords: effect electronic; physics; structural vibrational; pressure effect ... See more keywords