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浏览/检索结果: 共128条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Regulation of monolayer MgGeN2 thin film with uniaxial and biaxial strain 期刊论文  OAI收割 PHYSICA SCRIPTA, 2024, 卷号: 99, 期号: 6, 页码: 7 作者:  Yu, Yi;  Chen, Kai;  Chang, Xiangrong;  Ma, Xiumin;  Pan, Min   |  收藏  |  浏览/下载：4/0  |  提交时间：2024/08/29 ternary nitrides  thin film  strain  electronic structure  optical properties  first principles   First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70 作者:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu   |  收藏  |  浏览/下载：21/0  |  提交时间：2024/01/08 First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons   Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 218, 页码: 5 作者:  Chen, D.;  Wang, Y. J.   |  收藏  |  浏览/下载：9/0  |  提交时间：2023/05/09 First-principles  Concentration  Electronic structure  Magnetic property  HexagonalYMnO3   First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems 期刊论文  OAI收割 CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2022, 卷号: 78, 页码: 12 作者:  Liu, Mingfeng;  Wang, Lei;  Wang, Jiantao;  Zhu, Heyu;  Ma, Hui   |  收藏  |  浏览/下载：61/0  |  提交时间：2022/09/16 First-principles calculations  Variable-composition evolutionary structure search  Pd-Nb binary system  Intermetallics  Electronic structures  Elastic properties   The differences and cooperativity between Ge (Sn)center dot center dot center dot O tetrel bonds and X (X = F, Cl, Br, and I)center dot center dot center dot O halogen bonds 期刊论文  OAI收割 CHEMICAL PHYSICS, 2020, 卷号: 534, 页码: 6 作者:  Li, Yuchun;  Wang, Xiaoting;  Wang, Hui;  Lu, Yunxiang;  Zhu, Zhengdan   |  收藏  |  浏览/下载：29/0  |  提交时间：2020/07/01 Noncovalent bond  First-principles  Molecular structure  Electronic properties  Cooperative effect   First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures 期刊论文  OAI收割 PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 2020, 卷号: 30, 期号: 2, 页码: 251-259 作者:  Liu, Min;  Shi, Yongpeng;  Liu, Mingfeng;  Li, Dianzhong   |  收藏  |  浏览/下载：15/0  |  提交时间：2021/02/02 Uranium hydrides  Structure search  Electronic properties  Mechanical properties  First-principles calculations   A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE, 2019, 卷号: 1188, 页码: 62-68 作者:  Su, He;  Wu, Han;  Wang, Hui;  Wang, Hongyan;  Ni, Yuxiang   |  收藏  |  浏览/下载：23/0  |  提交时间：2020/07/01 Noncovalent chalcogen bond  First-principles  Molecular structure  Electronic properties  Energetic effects   Electronic structure and optical properties of La-doped KSr2Nb5O15: A first-principles investigation 期刊论文  OAI收割 CERAMICS INTERNATIONAL, 2019, 卷号: 45, 期号: 8, 页码: 9967-9976 作者:  Chen, Qian;  Gao, Feng;  Xu, Jie;  Cao, Shuyao;  Guo, Yiting   |  收藏  |  浏览/下载：158/0  |  提交时间：2019/05/20 La-doped KSr2Nb5O15  First principles  Anisotropy  Electronic structure  Optical properties  Dielectric function   First-Principles Study of Optoelectronic Properties of the Noble Metal (Ag and Pd) Doped BiOX (X = F, Cl, Br, and I) Photocatalytic System 期刊论文  OAI收割 CATALYSTS, 2019, 卷号: 9, 期号: 2, 页码: 1-11 作者:  Zhou, Shixiong;  Shi, Tingting;  Chen ZH(陈志鸿);  Kilin, Dmitri S.;  Shui, Lingling   |  收藏  |  浏览/下载：33/0  |  提交时间：2019/03/30 photocatalytic performance  metal doping  electronic structure  optical absorption  first-principles   Chemical intuition for high thermoelectric performance in monolayer black phosphorus, alpha-arsenene and aW-antimonene 期刊论文  OAI收割 JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 5, 页码: 2018-2033 作者:  Soukoulis, Costas M.;  Zhu, Heyuan;  Li, Jing;  Ni, Gang;  Xu, Ke   |  收藏  |  浏览/下载：56/0  |  提交时间：2018/12/04 Ultralow Thermal-conductivity  Carrier Mobility  1st-principles Prediction  Electronic-structure  Theoretical Predictions  Phonon-scattering  Layer Phosphorene  Blue Phosphorus  Power-factor  Band-gap