Article
Materials Science, Multidisciplinary
Hua-Di Zhang, Lie-Kun Yang, Cheng-Cheng Qiu, Bing Liu, Jing Li, Yuan-Yuan Zhang, Yan-Yan Hu, Lei Wei, Xian-Shun Lv, Xu-Ping Wang
Summary: In this study, first-principles calculations were used to investigate the Cu: KTaO3 system, revealing that Cu doping induces significant changes in lattice distortion and electronic structure properties, resulting in a reduction in band gap.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2021)
Article
Materials Science, Ceramics
Dong Yang, Yuanyuan Zhang, Xuping Wang, Qian Li, Jing-Feng Li
Summary: In this research, the phase transition mechanism of ferroelectric and AFE phases in NaNbO3 was explored through measurements and theoretical calculations. It was found that the tilting and distortion behaviors of [NbO6] octahedra play a crucial role in improving the stability of AFE phase.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Engineering, Electrical & Electronic
Weiling Yang, Xiliang Jiang, Zhuang Leng, Huisheng Liu, Ce Li, Zhiming Shi, KeKe Huang, Fanming Zeng, Chun Li, Hai Lin, Zhongmin Su
Summary: Nd3+:CeF3 and Er3+:CeF3 crystals with different doping concentrations were successfully grown by the Bridgman method, and their physicochemical parameters were obtained. It was found that the rare earth doping did not change the crystal structure or the maximum phonon frequency, and the crystals exhibited excellent properties and near-infrared luminescence performance.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Materials Science, Multidisciplinary
Hikaru Sawahata, Naoya Yamaguchi, Susumu Minami, Fumiyuki Ishii
Summary: We implemented a finite-difference algorithm to compute anomalous Hall and Nernst conductivity, extending the methods to metallic systems. The calculated results for various ferromagnetic materials are comparable to those obtained using the Kubo formula or Wannier representation. Detailed Fermi-energy dependence is required to evaluate anomalous Nernst coefficients. This method enables efficient thermoelectric material design based on high-throughput first-principles screening.
Article
Chemistry, Multidisciplinary
Huili Li, Ling Fu, Chaozheng He, Jinrong Huo, Houyong Yang, Tingyue Xie, Guozheng Zhao, Guohui Dong
Summary: The adsorption behavior of H2CO on original and Zn-doped monolayer MoS2 was studied using density functional theory. The results showed weak adsorption on original monolayer MoS2 and the formation of a new surface catalyst with high selectivity on Zn-doped monolayer MoS2. Adsorption on Zn-doped monolayer MoS2 exhibited different energy levels and effects on electronic structure based on the orientation of the H2CO molecule.
FRONTIERS IN CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Mingzhe Liu, Chang-Kui Duan, Peter A. Tanner, Chong-Geng Ma, Xiantao Wei, Min Yin
Summary: This study reveals the mechanisms of photoluminescence in doped lead-free halide perovskites through theoretical calculations, showing that the main photoluminescence can be attributed to highly localized self-trapped excitons. The research may inspire further understanding of the photoluminescence mechanisms in other materials.
Article
Metallurgy & Metallurgical Engineering
Wang Furong, Zhang Yongmei, Bai Guoning, Guo Qingwei, Zhao Yuhong
Summary: Mg-Sn alloy is a potential lightweight automobile material with high temperature-creep resistance. Adding Sn to Mg reduces overall cost, and the formation of Mg2Sn phase improves precipitation hardening. Al-doping significantly enhances the age hardening effect of Mg-Sn alloy due to segregation at the Mg matrix and Mg2Sn phase interface. This study investigates different orientations of Al-doped Mg and Mg2Sn phase to determine stable doping positions through calculations and analyzes the effects of Al doping on the electronic structure of the Mg/Mg2Sn interface. The results indicate that certain Al-doping positions strengthen the stability of the interface, and Al-Sn bonding dominates at the interface.
ACTA METALLURGICA SINICA
(2023)
Article
Materials Science, Multidisciplinary
Jiaolian Luo, Yurou Zhang, Meiyan Liu, Anqi Yang, Zhenyu Xie
Summary: Based on density functional theory and the pseudo-potential plane wave method, this study investigates the feasibility of LiMn2O4 thin films in transparent devices. Co-doped LiMn2O4 was used to enhance the energy density, cycle performance, and optical properties of the films. The computational results contribute to an in-depth understanding of LiMn2O4 materials and provide insights for designing innovative experiments in the field of battery and optical transparency applications.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Enrique Guerrero, David A. Strubbe
Summary: In this study, the structure, phase stability, and Raman spectrum of bulk Re-doped MoS2 were investigated using density functional theory. A general approach to calculate Raman spectra of doped materials with metallic densities of states was demonstrated and benchmarked. By analyzing the characteristic shifts in the Raman-active peaks, the dopant sites in experimental samples can be identified.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Enrique Guerrero, David A. Strubbe
Summary: In this study, density functional theory was used to investigate the structure, phase stability, and Raman spectrum of bulk Re-doped MoS2. The characteristic shifts in the Raman-active peaks were calculated for different Re dopant positions, providing a method to identify the dopant sites in experimental samples.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Applied
Gil M. Repa, Lisa A. Fredin
Summary: In order to understand the structure and properties of perovskites doped with paramagnetic transition metal ions, this study performs computational characterization and calculates hyperfine values. The results show that calculating the hyperfine splitting for a transition metal dopant in a complex oxide is feasible and can provide a fingerprint for different geometries in equivalently defected systems.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Shenggui Ma, Xue Ye, Xia Jiang, Wanglai Cen, Wenju Jiang, Hualin Wang
Summary: A spin-polarized DFT + U method was used to study the structural, mechanical, lattice dynamical, and thermodynamic properties of alpha-, beta-, gamma- and delta-MnO2. All four kinds of MnO2 were found to be mechanically and dynamically stable, with alpha- and beta-MnO2 being ductile, and gamma-MnO2 being brittle. The phonon vibrational frequencies were analyzed in detail and compared with experimental values to resolve uncertainties in assignment.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Condensed Matter
Guokai Hao, Xin Ju, Xun Sun, Baoan Liu, Lisong Zhang, Yanlu Li, Xiangxu Chai, Lei Wei, Pengcheng Wu, Liening Wei, Yang Li, Mingxia Xu
Summary: In this study, the impact of phonons on the damage process of KDP crystal was explored by studying lattice dynamics. The phonon dispersion curves of KDP crystal with harmonic and anharmonic effects were calculated using first-principles DFT calculations. The results showed that three large imaginary frequencies caused by O-H stretching soft modes were observed in the PE phase with harmonic approximation, which led to the FE-PE phase transition. The imaginary frequency disappeared when considering the anharmonic effect of large displacement vibration of H atoms in the PE phase. These findings have important reference significance for understanding the damage mechanism of KDP crystal.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Optics
Weiling Yang, Zhuang Leng, Xiliang Jiang, Ce Li, Huisheng Liu, Zhiming Shi, KeKe Huang, Fanming Zeng, Chun Li, Hai Lin, Zhongmin Su
Summary: Yb3+, Er3+: CeF3 crystals were successfully grown using the Bridgman-Stockbarger technique, and their structure and physicochemical properties were characterized. The crystals showed high phonon vibrational frequency and luminescence intensity, indicating their potential for near-infrared laser applications.
JOURNAL OF LUMINESCENCE
(2022)
Article
Chemistry, Multidisciplinary
Bobo Zhang, Zhuo Xu, Chuang Ma, Haojin Li, Yucheng Liu, Lili Gao, Jing Zhang, Jiaxue You, Shengzhong (Frank) Liu
Summary: In this study, ion migration in perovskite X-ray detectors was addressed by enhancing chemical bonding strength, leading to improved stability and efficiency in the detectors.
ADVANCED FUNCTIONAL MATERIALS
(2022)