First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI₃ by Jiaqi Dai, Wenchao Tang, Tingfeng Li, Cuiping Xu, Min Zhao, Peiqi Ji, Xiaolei Li, Fengming Zhang, Hongling Cai, Xiaoshan Wu

Subjects: Get full text

Modifikasi Sifat Elektronik Material Perovskit NaYTiO4 oleh Variasi Konsentrasi Dopan Lantanum dengan Metode Density Functional Theory by Wisanggeni Bayu Aji, Hari Sutrisno

Subjects: Get full text

Prediction of Thermal Transport Properties of Pristine and BN-Substituted Holey Graphynes by Qingchen Li, Yujie Zhang, Yanlong Liu, Yan Gao, Baoxia Deng

Subjects: Get full text

Microscopic and Spectroscopic Investigation of (AlxGa1–X)2O3 Films: Unraveling the Impact of Growth Orientation and Aluminum Content by Jith Sarker, Prachi Garg, Abrar Rauf, Ahsiur Rahman Nirjhar, Hsien‐Lien Huang, Menglin Zhu, A. F. M. Anhar Uddin Bhuiyan, Lingyu Meng, Hongping Zhao, Jinwoo Hwang, Eric Osei‐Agyemang, Saquib Ahmed, Baishakhi Mazumder

Subjects: Get full text

Promoted Formation of Photoactive α-Formamidinium Cesium Lead Triiodide Perovskite Crystals by Germanium Addition by Ayu Enomoto, Atsushi Suzuki, Takeo Oku, Haruto Shimada

Subjects: Get full text

Zero-hysteresis superelastic Co33Cr16Ti1Ga7Si7 alloy was designed through element doping: First-principle calculation by Wenbin Zhao, Yi Zhao, Haosen Yuan, Baoyin Liu, Renwei Chen, Jian Li, Changlong Tan

Subjects: Get full text

Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging Molecules by Haiyan Wang, Shuaiqi Liu, Chao Wu, Fang Xie, Zhiqiang Fan, Xiaobo Li

Subjects: “…first principle calculation…”
Get full text

First-Principle Investigation of Reaction Pathways for Nitrate Reduction on (101) Surface of Anatase TiO2 by HE Xiyu, YANG Fan, ZHANG Junliang

Subjects: Get full text

The superior oxidation resistance of 60NiTi aircraft bearing alloy by introducing TiN and Ni3Ti multiple-layer structure by Yunfei Wang, Huan Yang, Zheng Guo, Yanqing Wu, Guohao Zhang, Xinjian Cao, Yiping Zheng, Yang Li, Haizhen Wang, Xianglong Meng, Zhiyong Gao, Xiaoyang Yi

Subjects: Get full text

Covalent bonds enhancing and microstructure evolution induced by carbon content in multi-component (TiZrNbMo)Cx ceramics by Lei Chen, Qingyi Kong, Qinchen Liu, Sijia Huo, Mingxuan Mao, WeiWei Sun, Yujin Wang, Yu Zhou

Subjects: Get full text

High‐Temperature Superconductivity in Perovskite Hydride Below 10 GPa by Mingyang Du, Hongyu Huang, Zihan Zhang, Min Wang, Hao Song, Defang Duan, Tian Cui

Subjects: “…first principles calculation…”
Get full text

Unraveling the adsorption and diffusion behavior of H and O atoms at Zr(0001) surface doped with a Nb/Sn atom: A first-principles study by Rongjian Pan, Aitao Tang, Jiantao Qin, Qingqing Wang, Lu Wu

Subjects: Get full text

Surface-Dependent Isotopic Adsorption of CO on α-Al₂O₃: Role of Weak Interactions and Zero-Point Energy by Qun Yang, Xiyue Cheng, Qian Xu, Shuiquan Deng

Subjects: Get full text

The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium by Quan-Fu Han, Zongru Li, Keying Cheng, Peng Shao, Kun Jie Yang, Yue-Lin Liu

Subjects: Get full text

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3 by Selgin Al, Ahmet İyigör

Subjects: “…first principle calculations…”
Get full text

Spin interactions in decorated graphene nanoflakes with two localized spin-1/2 entities by Toshikaze Kariyado

Subjects: “…Graphene, Nanoflake, Quantum spin, First-principles calculation…”
Get full text

Charge-Induced Structural Stability and Electronic Property of Sb, Bi, and PbTe Monolayers by Chang-Tian Wang, Yuanji Xu, Chang Zhou

Subjects: “…first-principles calculations…”
Get full text

Ideal Hopf-link mode in phonon material Ba2OsH6 by Jianhua Wang, Weizhen Meng, Wenhong Wang, Zhenxiang Cheng, Shifeng Qian, Xiaotian Wang

Subjects: Get full text

Quantum metric nonlinear spin-orbit torque enhanced by topological bands by Xukun Feng, Weikang Wu, Hui Wang, Weibo Gao, Lay Kee Ang, Y.X. Zhao, Cong Xiao, Shengyuan A. Yang

Subjects: “…First-principles calculations…”
Get full text

Surface crystal-orientation-dependent second-order nonlinear optical properties of cubic boron arsenide (c-BAs) by Lipeng Zhu, Yachao Ma, Chuyi Zhou, Tanwen Lai, Aochi Jia, Yipeng Zheng, Kaili Ren, Dongdong Han, Jun Dong, Ze Xue, Yani Ren, Qiyi Zhao, Chuan He, Jiming Zheng

Subjects: Get full text