Article
Materials Science, Multidisciplinary
Krishna K. Ghose, Alicia Bayon, Alister J. Page
Summary: The structural and thermochemical properties of hexagonal and cubic BaMnO3 perovskites were predicted using first principles calculations. The study demonstrated the atomic contributions to the thermochemical properties through the phonon dispersions and vibrational density of states.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Physics, Applied
Francisco De Santiago, Marti Raya-Moreno, Alvaro Miranda, Miguel Cruz-Irisson, Xavier Cartoixa, Riccardo Rurali
Summary: In this study, the thermal conductivity of five representative III-V ternary alloys was calculated using a first-principles approach, beyond the relaxation time approximation. The tunability of thermal conductivity with alloy composition was discussed, along with the validity of approximations considering impurities.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Materials Science, Ceramics
Xu Cheng, YiChao Zhen, Peiyao Zhao, Kezhen Hui, Mengjian Xiao, Limin Guo, Zhenxiao Fu, Xiuhua Cao, Longtu Li, Xiaohui Wang
Summary: The defect mechanisms of rare earth doped BaTiO3 in multilayer ceramics capacitors have a significant impact on the electrical performance. Oxygen vacancy is the main cause of device degradation, and the influence of doping strategy on controlling oxygen vacancies is still not fully understood. In this study, a grand canonical thermodynamic defect model based on first-principle calculations is used to evaluate the defect mechanism of RE-doped BaTiO3. The results show that charge compensation and RE site occupancy are related to ionic size, oxygen partial pressure, and doping concentration. The trapping ability of oxygen vacancies by RE ions is also evaluated from the perspectives of thermodynamics and kinetics. The findings suggest that amphoteric RE ions can improve the lifetime and reliability of MLCCs due to their large trapping ability.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Physical
Christof Holzer, Yannick J. Franzke
Summary: This study designed a local hybrid functional without relying on benchmark data but constructed it in a more ab initio manner following the principles of modern meta-generalized gradient approximations and considering theoretical constraints. The new exchange functional showed robust performance in various properties, but lost some ground in NMR shifts.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Quantum Science & Technology
Luigi Ranalli, Carla Verdi, Lorenzo Monacelli, Georg Kresse, Matteo Calandra, Cesare Franchini
Summary: This study combines density functional theory calculations with a machine-learned force field method to investigate the quantum paraelectric state in the quantum ferroelectric material KTaO3. The results demonstrate the importance of including anharmonic terms to stabilize the spurious imaginary ferroelectric phonon predicted by DFT in the harmonic approximation, in agreement with experiments. This work proposes a robust computational workflow capable of accounting for collective behaviors involving different degrees of freedom and occurring at large time/length scales, paving the way for precise modeling and control of quantum effects in materials.
ADVANCED QUANTUM TECHNOLOGIES
(2023)
Article
Chemistry, Physical
Stefan Juetten, Thomas Bredow
Summary: In this study, the electronic ground state and phase transition mechanism of trititanium pentoxide were comprehensively investigated using the new r(2)SCAN-D3 method. The study found that the r(2)SCAN-D3 method demonstrates good performance in both computational efficiency and accuracy. The inclusion of dispersion interactions is essential for obtaining correct energy differences between the phases. This method is recommended for high-throughput investigations of heat storage materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Multidisciplinary Sciences
Rohit Dahule, Abhishek Raghav, Adie Tri Hanindriyo, Kenta Hongo, Ryo Maezono, Emila Panda
Summary: The electronic structure and surface energy of monoclinic Cu2SnS3 have been computed using DFT, revealing surface distortion and characteristics of different terminated surfaces. The study shows that the (200) surface is more stable and exhibits metallic characteristics, unlike the semiconducting behavior of bulk CTS.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Materials Science, Multidisciplinary
Vancho Kocevski, Daniel A. Rehn, Michael W. D. Cooper, David A. Andersson
Summary: This study addresses inconsistencies in the properties of UN by calculating phonons and defect properties using different DFT methodologies. It investigates the relationship between magnetic ordering, crystal structure, defect energetics, and formation energies in UN.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
S. Emad Rezaei, Mona Zebarjadi, Keivan Esfarjani
Summary: The BoltzWann code uses density-functional theory to calculate the material's response to electric field, temperature gradient, and magnetic field. This work introduces a generalized method for calculating the thermomagnetic properties of materials.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Nursultan E. Sagatov, Tatyana B. Bekker, Ivan Podborodnikov, Konstantin D. Litasov
Summary: First-principles calculations within the density functional theory were used to study the stability of barium borates in the BaOB2O3-BaF2 ternary system at pressures up to 10 GPa. The study provided insights into the known structures of ambient and high-pressure phases of various borate compounds in different subsystems. New high-pressure polymorphic modifications were predicted, and the dependence of enthalpy on structural distribution was discussed. The results serve as a necessary foundation for experimental studies on synthesizing and studying barium borates under high pressures.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Daniel S. P. Tanner, Eric Bousquet, Pierre-Eymeric Janolin
Summary: A new method for calculating the electrostrictive properties of materials using density functional theory is proposed in this work. It demonstrates significant advantages of efficiency, robustness, and ease of use compared to current finite-field methodologies for electrostriction calculation. This allows for high throughput theoretical investigation into the electrostrictive properties and microscopic origins of giant electrostriction in materials.
Article
Materials Science, Multidisciplinary
Yanhui Guo, Shuli Wei, Xinlei Gao, Zhipeng Liu, Guowei Yin, Shiju Chen, Ziyue Yu, Qiang Chang, Yuping Sun
Summary: This paper predicts the new structures of N-rich BaNx compounds and analyzes their potential properties. It is found that P21/c-BaN3 is a metastable structure that can maintain dynamic stability at ambient conditions. P1-BaN4 and P1-BaN5 have energy densities equivalent to other high-energy materials, and their detonation velocity and pressure are second only to TNT.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Physical
C. Aguiar, M. Camps, N. Dattani, I. Camps
Summary: By functionalizing the surface of boron nitride nanotubes with hydroxyl and carboxyl organic groups, various effects such as changes in the electronic properties, magnetism, and electron density of the nanotubes can be produced. These changes can be used to control and modify the interaction between nanotubes and other molecules.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Derek S. Wang, Susanne F. Yelin, Johannes Flick
Summary: This study demonstrates how to tune the optical properties of defects in solid-state materials via the formation of defect polaritons in an optical cavity from first principles. It shows significant polaritonic splitting and absorption intensity enhancement, potentially overcoming phonon-limited single-photon emission from defect centers. These findings are expected to inspire experimental investigations of strong light-matter coupling between defect centers and cavity photons for applications in quantum technologies.
Article
Chemistry, Physical
Adib J. Samin
Summary: The oxidation thermodynamics of Ti-Nb alloys were studied using Density Functional Theory (DFT), revealing that the presence of Ti favors the formation of TiO2 and enhances oxidation resistance in the alloys. The study also showed that NbxTi1-xO2 rutile oxides are more stable than NbxTi1-xO, providing valuable insights for high temperature applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Dongbao Luo, Xianji Qiao, Richard Dronskowski
Summary: The study predicts the mechanical stability of novel hydrogen-free guanidinates and ortho-nitrido carbonates at normal pressure, suggesting favorable exothermic reactions for potential synthesis. The decay of the novel compounds is deemed unlikely due to large kinetic activation barriers and significant Madelung energies stabilizing the highly charged complex anions. The newly discovered CN48- ion is shown to be more covalent compared to other related compounds.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Inorganic & Nuclear
Zili Ma, Kaixuan Chen, Aleksander Jaworski, Jianhong Chen, Anna Rokicinska, Piotr Kustrowski, Richard Dronskowski, Adam Slabon
Summary: The study investigated the diverse functionalities of mixed-anion inorganic compounds, focusing on quaternary metal oxynitrides as promising candidates for photoelectrochemical water splitting. The research found that multiple electrochemical methods are needed to activate the photocurrent characteristics of this metal oxynitride for photoanode fabrication.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Jan Hempelmann, Peter C. Muller, Philipp M. Konze, Ralf P. Stoffel, Simon Steinberg, Richard Dronskowski
Summary: The article focuses on the chemical bonding in main-group IV chalcogenides and proposes a new method for describing the bonding nature. By projecting phononic force-constant tensors and using orbital-based quantitative measures of covalency, it concludes that many-center and n-center bonding is an appropriate description of the underlying quantum-chemical bonding mechanism for these materials, supporting the recent proposal of hyperbonded phase-change materials.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Xianji Qiao, Kaixuan Chen, Alex J. Corkett, Damian Mroz, Xiaoying Huang, Ruimin Wang, Ryky Nelson, Richard Dronskowski
Summary: The first binary pnictogen carbodiimide Bi-2(NCN)(3) and its ammonia derivative Bi-2(NCN)(3)·NH3 have been successfully synthesized via nonaqueons liquid-state low-temperature ammonolysis. These compounds exhibit different structural characteristics, both reflecting the properties of Bi3+ and its lone pairs, and favoring the formation of Bi-2(NCN)(3)·NH3 in the presence of NH3.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Andrei Tchougreeff, Evgeny Plekhanov, Richard Dronskowski
Summary: The standalone ThetaPhi package can read and analyze the results of ab initio DFT/PAW quantum-chemical solid-state calculations, including superconducting, spin-liquid, and magnetically ordered phases as solutions. Different solutions of electronic-structure problems show temperature dependence, as demonstrated through model calculations.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Xianji Qiao, Alex J. Corkett, Ralf P. Stoffel, Richard Dronskowski
Summary: The new quaternary cyanamide Li2MgSn2(NCN)(6) was prepared through a solid-state metathesis reaction, showing a structure similar to Li2MnSn2(NCN)(6) with unique layer stacking. Structural anomalies in the shape of cyanamide units were addressed using PXRD, IR spectroscopy, and density-functional theory.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2021)
Article
Crystallography
Damian Mroz, Ruimin Wang, Carsten Paulmann, Ulli Englert, Richard Dronskowski
Summary: In this study, anisotropic displacement parameters (ADPs) of an organopalladium complex were obtained from synchrotron diffraction data and compared with first-principles calculations. The results show that the harmonic approximation underestimates the amplitudes of atomic motion by approximately 20%. By calculating the ADPs at a temperature 20 K higher than the actual diffraction temperature, the systematic underestimation of the harmonic theory can be accounted for. The findings highlight the importance of using high-quality experimental benchmarks and provide insights for the application of quasi-harmonic approximation in larger systems.
Article
Crystallography
Jing Zhang, Alex J. Corkett, Jan van Leusen, Ulli Englert, Richard Dronskowski
Summary: The structures of two phase-pure cobalt(II) cyanoguanidine bromide coordination compounds were solved using X-ray single-crystal data. Diffuse reflectance spectra and IR analysis revealed optical and vibrational differences between these compounds. The magnetic susceptibility measurements indicated isolated Co2+ centers for compound 1 and potential weak antiferromagnetic exchange interactions for compound 2.
Article
Polymer Science
Dustin N. N. Jordan, Patrick G. G. Strassburg, Dennis Woschko, Luca M. M. Carrella, Laure P. P. Cuignet, Katharina Eickmeier, Richard Dronskowski, Yann Garcia, Eva Rentschler, Christoph Janiak
Summary: Seven new coordination networks with different structures were synthesized and investigated. The interpenetration of the networks is guided by the coordinated and non-coordinated anions. The role of different anions in the formation of the networks was explored.
Article
Chemistry, Inorganic & Nuclear
Sebastian Benz, Da Chen, Andreas Moeller, Michael Hofmann, David Schnieders, Richard Dronskowski
Summary: Carbonic acid, a key molecule in biochemistry, geochemistry, and extraterrestrial chemistry, has been studied for its crystal structure which shows strong hydrogen bonding, pi bonding, and influence of crystal field.
Article
Chemistry, Multidisciplinary
Jasmin Simons, Jan Hempelmann, Kai S. Fries, Peter C. Mueller, Richard Dronskowski, Simon Steinberg
Summary: Research on chalcogenides has revealed a remarkable electronic behavior termed 'metavalency,' suggesting a frontier between electron localization and delocalization. Variability in properties and electronic structures among polar intermetallics may not align with chemical bonding, leading to discontinuous modifications in materials properties.
Article
Chemistry, Inorganic & Nuclear
Zheng Chen, Aleksander Jaworski, Jianhong Chen, Tetyana M. Budnyak, Ireneusz Szewczyk, Anna Rokicinska, Richard Dronskowski, Niklas Hedin, Piotr Kustrowski, Adam Slabon
Summary: The study demonstrates a green chemistry approach for synthesizing nitrogen-doped carbon using cellulose as a precursor, with structural determination by directly-excited solid state N-15 NMR spectroscopy. The presence of graphitic nitrogen in the N-doped carbon catalyst was found to play a crucial role in electrocatalytic reactions, resulting in higher activity for reactions like the hydrogen evolution reaction (HER) and nitrite reduction. Analysis using various techniques supported the findings, and the potential of N-15 ssNMR spectroscopy for characterization of N-doped carbon materials with intermediate N atom concentration was highlighted.
DALTON TRANSACTIONS
(2021)
Article
Materials Science, Multidisciplinary
Xianji Qiao, Xiaomeng Liu, Lkhamsuren Bayarjargal, Alex J. Corkett, Wenyan Wang, Zili Ma, Zheshuai Lin, Richard Dronskowski
Summary: Two solid-state mixed-anion mercury salts were synthesized and their optical properties studied, revealing that one exhibits a larger nonlinear optical response compared to the other.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Damian Mroz, Ruimin Wang, Ulli Englert, Richard Dronskowski
Summary: This study determined the electron density and displacement parameters of R,R-tartaric acid using X-ray diffraction experiment and density-functional theory. The comparison between experimental and theoretical results showed good agreement, validating the accuracy of the theoretical approach.
Article
Chemistry, Multidisciplinary
Can Lu, Andreas Drichel, Jianhong Chen, Florian Enders, Anna Rokicinska, Piotr Kustrowski, Richard Dronskowski, Klaus Boldt, Adam Slabon
Summary: This study investigated the performance of core/shell quantum dots paired with semiconductor photocathodes for water reduction, finding that the integration of quantum dots with NiO photocathodes can significantly enhance water reduction efficiency, with both different structure quantum dots showing similar effects in generating photocurrent enhancement. Exploring the carrier kinetics at the interface of these hybrid photocathodes is critical for the development of efficient PEC proton reduction.
