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物质科学与技术学院 [34]

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	Observation of multiple surface states in naturally cleavable chiral crystal PdSbSe 期刊论文 PHYSICAL REVIEW MATERIALS, 2025, 卷号: 9, 期号: 3 作者: Jiang, Zhicheng; Liu, Zhengtai; Hua, Chenqiang; Liu, Xiangqi; Yang, Yichen Adobe PDF(2632Kb) \| 收藏 \| 浏览/下载：2/1 \| 提交时间：2025/04/25 Atomic emission spectroscopy Chirality Crystal symmetry Fermi surface Photoacoustic spectroscopy Single crystal surfaces Chiral crystals Density-functional theory calculations Flatter surfaces High-resolution angle-resolved photoemission spectroscopies Multiple surfaces Nontrivial topology Physical phenomena Structure property Symmetry breakings Topological properties
	Predictions of high-temperature superconducting ternary hydrides under high pressure using density functional calculations 期刊论文 PHYSICAL REVIEW B, 2025, 卷号: 111, 期号: 5 作者: Zhu, Bangshuai; Shao, Dexi; Pei, Cuiying; Wang, Qi Adobe PDF(3323Kb) \| 收藏 \| 浏览/下载：49/1 \| 提交时间：2025/03/14 Barium compounds - Bond strength (chemical) - Cadmium alloys - Cadmium compounds - Chlorine compounds - Germanium compounds - High pressure effects in solids - Hydrogen bonds - Indium phosphide - Technetium compounds Chemical compositions - Density-functional calculations - Element substitution - High pressure - High temperature superconducting - High-temperature superconductor - Low pressures - Metal elements - Prototype structures - Ternary hydrides
	Large Band Splitting in g -Wave Altermagnet CrSb 期刊论文 PHYSICAL REVIEW LETTERS, 2024, 卷号: 133, 期号: 20 作者: Ding, Jianyang; Jiang, Zhicheng; Chen, Xiuhua; Tao, Zicheng; Liu, Zhengtai Adobe PDF(7064Kb) \| 收藏 \| 浏览/下载：276/37 \| 提交时间：2024/12/13 Antiferromagnetic materials Ferromagnetic materials Ferromagnetism Liquid crystals Manganites Neel temperature Photoacoustic spectroscopy Photoelectron spectroscopy Seismic waves Semiconducting manganese compounds Single crystals Spintronics Band splitting Density-functional theory calculations Experimental verification High-resolution angle-resolved photoemission spectroscopies Large band Large spin Magnetic state Property Research focus Spin splittings
	Full-potential screened spherical wave based muffin-tin orbital method for density functional theory 期刊论文 PHYSICAL REVIEW B, 2024, 卷号: 110, 期号: 15 作者: Zhang, Aixia; Zhang, Qingyun; Zhang, Yu; Chen, Zhiyi; Wu, Yong Adobe PDF(669Kb) \| 收藏 \| 浏览/下载：223/4 \| 提交时间：2024/11/04 Electron density measurement Hamiltonians Lattice constants Lattice theory Negative ions Orbital calculations Positive ions Spheres Terbium alloys Accurate calculations Density-functional-theory Electron density functional theories Hamiltonian energy High-accuracy Orbital method Orbitals Spherical waves Tight binding Total energy
	First-principles-based microkinetic modeling of methanol steam reforming over Cu(111) and Cu(211): structure sensitive activity and selectivity 期刊论文 DALTON TRANSACTIONS, 2024, 卷号: 53, 期号: 42, 页码: 17190-17199 作者: Zhang, Xinyi; Yang, Bo Adobe PDF(2058Kb) \| 收藏 \| 浏览/下载：240/6 \| 提交时间：2024/10/14 Dehydrogenation Carbon emissions Cu(1 1 1) Density-functional theory calculations Energy emissions First principles Hydrogen Energy Methanol-steam reforming Microkinetic modeling Reaction mechanism Structure-sensitive
	Differences in anodizing of two copper-containing coordination compounds by different degradation factors: Experiments and DFT calculations 期刊论文 JOURNAL OF CLEANER PRODUCTION, 2024, 卷号: 468 作者: Bi, Haodong; Zhao, Xu; Xu, Dandan; Liu, Jianli; He, Zhenglei Adobe PDF(7525Kb) \| 收藏 \| 浏览/下载：290/2 \| 提交时间：2024/07/19 Chemical oxygen demand Copper compounds Cyclic voltammetry Degradation Density functional theory Electron spin resonance spectroscopy Free radicals Health risks Metal ions Oxygen Paramagnetic resonance Physicochemical properties Wastewater treatment Coordination compounds Copper formazan Copper ion coordination compound Copper ions Copper phthalocyanine Copper recovery Copper-phthalocyanine Density-functional theory calculations Formazan Reactive oxygen species
	Dopant-mediated carrier tunneling in short-channel two-dimensional transistors 期刊论文 MATERIALS CHEMISTRY FRONTIERS, 2024, 卷号: 8, 期号: 20, 页码: 3300-3307 作者: Lu, Yue; Li, Chenyu; Yang, Shenbo; Yuan, Mingxuan; Qiao, Shuo Adobe PDF(3777Kb) \| 收藏 \| 浏览/下载：224/4 \| 提交时间：2024/08/26 Heterojunctions Layered semiconductors MOS devices Quantum electronics Short circuit currents Silicon wafers Surface discharges Transistors Carrier tunnelling Density-functional theory calculations Dopant atoms MoS 2 Node technology Quantum transport simulations Short channels Silicon-based electronics Two-dimensional Two-dimensional semiconductors
	Modelling the activity trend of the hydrogen oxidation reaction under constant potential conditions 期刊论文 CHEMICAL COMMUNICATIONS, 2024, 卷号: 60, 期号: 72, 页码: 9829-9832 作者: Ling, Wenhui; Liu, Jian; Yang, Bo Adobe PDF(855Kb) \| 收藏 \| 浏览/下载：284/5 \| 提交时间：2024/09/02 Alkalinity Oxidation Alkalines Constant Potential Density-functional theory calculations Electrocatalytic Grand canonical Hydrogen oxidation reaction Linear relationships Microkinetic modeling Potential conditions Reaction under
	Reactivity of surface oxygen vacancy sites and frustrated Lewis acid-base pairs of In₂O₃ catalysts in CO₂ hydrogenation 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 23, 页码: 16449-16453 作者: Wei, Zhangqian; Li, Shenggang; Gao, Peng Adobe PDF(1368Kb) \| 收藏 \| 浏览/下载：241/0 \| 提交时间：2024/06/11 Carbon dioxide Catalyst activity Density functional theory Hydrogenation Oxygen Oxygen vacancies Base pairs CO formation Density-functional theory calculations Effect of oxygen Formation energies Hydrogenation activity Lewis acid-base Surface oxygen vacancies Vacancy sites ]+ catalyst
	Long-range magnetic order in CePdAl3 enabled by orthorhombic deformation 期刊论文 PHYSICAL REVIEW RESEARCH, 2024, 卷号: 6, 期号: 2 作者: Stekiel, M.; Čermák, P.; Franz, C.; Meven, M.; Legut, D. Adobe PDF(5219Kb) \| 收藏 \| 浏览/下载：281/44 \| 提交时间：2024/05/24 Antiferromagnetism Cerium Cerium alloys Cerium compounds Crystal symmetry Magnetic moments Neutron diffraction Neutrons Single crystals Ternary alloys Twinning Crystals structures Deformation mechanism Density-functional calculations Enthalpy differences Free enthalpy Long range magnetic order Space-group symmetry Structural deformation Tetragonal polymorphs X-Ray and neutron diffraction

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