Congwei Xie

发表

Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides.

Qiang Zhu, Bingqing Wei, Qingfeng Zeng, 2014, Acta crystallographica. Section C, Structural chemistry.

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

Daniel W. Davies, K. Butler, A. Walsh, 2018 .

Novel high-pressure calcium carbonates

Q. Zeng, A. Oganov, Congwei Xie, 2017, Physical Review B.

Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs

Q. Zeng, A. Oganov, Congwei Xie, 2014 .

Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.

Q. Zeng, A. Oganov, T. T. Debela, 2015, Physical chemistry chemical physics : PCCP.

Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides.

Q. Zeng, Lai-fei Cheng, Litong Zhang, 2013, Acta crystallographica. Section C, Structural chemistry.

From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePO3F with Optical Property Enhancement.

Zhihua Yang, S. Pan, A. Tudi, 2022, ACS applied materials & interfaces.

Design of New Ternary Nitrides for Photovoltaic Applications via High-Throughput Calculations

K. Butler, Congwei Xie, Dongdong Chu, 2022, The Journal of Physical Chemistry C.

Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance.

Zhihua Yang, Congwei Xie, Dongdong Chu, 2022, Inorganic chemistry.

Discovering novel VC1−x compounds through hybrid first-principles and evolutionary algorithms

Q. Zeng, Congwei Xie, Duan Li, 2016 .

CaBO2F: A novel deep-UV structural template with high nonlinear optical performance induced by electron delocalization

Zhihua Yang, A. Tudi, Congwei Xie, 2022, Science China Materials.

First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4

Q. Zeng, A. Oganov, Yongqing Cai, 2014 .

Coordination-Directed Structural Modulation and Design of Deep-Ultraviolet Nonlinear Optical Materials

Zhihua Yang, S. Pan, Congwei Xie, 2021, The Journal of Physical Chemistry C.

Stressed oxidation life predication of 3D C/SiC composites in a combustion wind tunnel

Lai-fei Cheng, X. Luan, Congwei Xie, 2013 .

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03961a

Aron Walsh, Keith T. Butler, Artem R. Oganov, 2017, Chemical science.

New Tungsten Borides, Their Stability and Outstanding Mechanical Properties.

Artem R Oganov, Changming Zhao, Huafeng Dong, 2018, The journal of physical chemistry letters.

Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure

Q. Zeng, Lai-fei Cheng, Litong Zhang, 2013, 1309.6516.

The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material

Zhihua Yang, S. Pan, Yu Chu, 2022, Advanced science.

Monte Carlo simulation of polycrystalline microstructures and finite element stress analysis

Zhi-Qiang Feng, Lai-fei Cheng, Kang Guan, 2014 .

First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials

Lai-fei Cheng, A. Oganov, Congwei Xie, 2018, RSC advances.

Rational design of inorganic dielectric materials with expected permittivity

A. Oganov, T. T. Debela, Congwei Xie, 2015, Scientific Reports.

Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach

Zhihua Yang, S. Pan, Congwei Xie, 2022, Advanced Functional Materials.

Prediction of Fluorooxoborates with Colossal SHG Coefficients and Extremely Wide Band Gaps: Toward Modulating Properties by Tuning the BO3/BO3F Ratio in Layers.

Zhihua Yang, S. Pan, Congwei Xie, 2019, Angewandte Chemie.

Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers

Zhihua Yang, S. Pan, Congwei Xie, 2019, Angewandte Chemie.

Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS 3

Zhihua Yang, S. Pan, Yihan Yun, 2023, Advanced Optical Materials.

Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity

Zhihua Yang, S. Pan, Lei Wei, 2022, Chemistry of Materials.

An interlinked prediction-experiment paradigm discovering deep-ultraviolet fluorooxoborates with desired optical nonlinearity and birefringence

Zhihua Yang, S. Pan, Congwei Xie, 2023, Matter.

Changing light promotes isoflavone biosynthesis in soybean pods and enhances their resistance to mildew infection.

Xiaoling Wu, Jing Zhang, Yushan Wu, 2021, Plant, cell & environment.

From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

Zhihua Yang, S. Pan, X. Hou, 2023, Chemistry of Materials.

Revealing the crystal structures and relative dielectric constants of fluorinated silicon oxides

K. Butler, A. Tudi, Congwei Xie, 2021, Journal of Materials Chemistry C.

B 98 , 014108 ( 2018 ) Novel high-pressure calcium carbonates

A. Oganov, Congwei Xie, Xiao Dong, 2018 .

New Tungsten Borides, Their Stability and Outstanding Mechanical Properties.

A. Oganov, Changming Zhao, H. Zakaryan, 2018, The journal of physical chemistry letters.

First-principles prediction of ferromagnetism in transition-metal doped monolayer AlN

Congwei Xie, Heng Zhang, Shiyao Wang, 2018, Superlattices and Microstructures.

Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d0 Transition Metal Oxyfluorides

Zhihua Yang, Congwei Xie, Shilie Pan, 2024, ACS Materials Letters.

A prediction-driven database to enable rapid discovery of nonlinear optical materials

Zhihua Yang, S. Pan, Congwei Xie, 2023, Science China Materials.