程曦月  女  硕导  中国科学院福建物质结构研究所
电子邮件: xycheng@fjirsm.ac.cn
通信地址: 福建省福州市闽侯县上街镇海西高新区科技园中科院海西研究院
邮政编码: 350002

研究领域

光电材料的第一性原理计算设计

招生信息

招生专业
080501-材料物理与化学
070205-凝聚态物理
070304-物理化学
招生方向
光电材料第一性原理计算
光电材料机器学习与高通量材料预测设计

教育背景

2011-09--2016-07   中国科学院金属研究所   工学博士
2006-09--2011-06   中南大学   工学学士

工作经历

   
工作简历
2024-04~2025-03,比利时新鲁汶大学, 访问学者
2024-01~现在, 中国科学院福建物质结构研究所, 研究员
2019-01~2023-12,中国科学院福建物质结构研究所, 副研究员
2016-07~2018-12,中国科学院福建物质结构研究所, 助理研究员

专利与奖励

   
奖励信息
(1) 中科院海西院青年创新人物, 一等奖, 研究所(学校), 2018
(2) 中科院院长优秀奖, 一等奖, 院级, 2016
(3) 师昌绪奖学金, 一等奖, 研究所(学校), 2016
(4) 博士研究生国家奖学金, 一等奖, 国家级, 2015
(5) 硕士研究生国家奖学金, 一等奖, 国家级, 2013
专利成果
( 1 ) 一种晶体材料光学性能的获取方法, 发明专利, 2022, 第 2 作者, 专利号: CN115376629A

( 2 ) 一种基于高通量计算分析材料光学性质的系统, 发明专利, 2023, 第 1 作者, 专利号: CN116798553A

出版信息

   
发表论文
(1) Second-Harmonic Generation Response in Nitridophosphates MP2N4 (M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs, Chemistry of Materials, 2025, 第 1 作者  通讯作者
(2) Surface-Dependent Isotopic Adsorption of CO on ��-Al 2 O 3 : Role of Weak Interactions and Zero-Point Energy, MOLECULES, 2025, 第 2 作者  通讯作者
(3) From Holodirected to Hemidirected Coordination Activated by Oxygenation Strategy: A Facile Route to Long Wave Infrared Birefringent Crystal, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2025, 第 2 作者
(4) Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates, INORGANIC CHEMISTRY, 2025, 第 2 作者  通讯作者
(5) Mixed Organic Cation in Chiral Two-Dimensional Organic-Inorganic Hybrid Metal Halides-An Ab Initio Study of Nonlinear Optical (NLO) Properties, JOURNAL OF PHYSICAL CHEMISTRY C, 2024, 第 1 作者  通讯作者
(6) 非线性光学原子响应理论及最新进展, New Insights and Applications from Atom Response Theory of Nonlinear Optical Materials, 人工晶体学报, 2023, 第 1 作者
(7) Phase Competition and Strong SHG Responses of the Li 2 M II M IV Se 4 Family: Atom Response Theory Predictions versus Experimental Results, CHEMISTRY OF MATERIALS, 2023, 第 1 作者  通讯作者
(8) Dehydrated UiO-66(SH)(2): The Zr-O Cluster and Its Photocatalytic Role Mimicking the Biological Nitrogen Fixation, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 第 2 作者
(9) Microscopic Mechanism of the Heat-Induced Blueshift in Phosphors and a Logarithmic Energy Dependence on the Nearest Dopant-Vacancy Distance, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 第 3 作者
(10) Prediction of Large Second Harmonic Generation in the Metal-Oxide/Organic Hybrid Compound CuMoO3(p2c), SYMMETRY-BASEL, 2022, 第 3 作者  通讯作者
(11) Harnessing Electrostatic Interactions for Enhanced Conductivity in Metal-Organic Frameworks, RESEARCH, 2021, 第 2 作者
(12) High partial thermal conductivity of luminescence sites: a crucial factor for reducing the heat-induced lowering of the luminescence efficiency, JOURNAL OF MATERIALS CHEMISTRY C, 2021, 第 3 作者
(13) Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O7, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 第 1 作者  通讯作者
(14) Engineering the Bandgap and Surface Structure of CsPbCl3 Nanocrystals to Achieve Efficient Ultraviolet Luminescence, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 第 2 作者
(15) Atom Response Theory of Nonlinear Optical Responses and Its Applications, Atom Response Theory of Nonlinear Optical Responses and Its Applications, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 第 1 作者
(16) The bubble problem of the plasma facing material: A finite element study, NUCLEAR ENGINEERING AND TECHNOLOGY, 2020, 第 2 作者
(17) The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe2BO3F2, PHYSICALCHEMISTRYCHEMICALPHYSICS, 2020, 第 2 作者
(18) Second harmonic generation responses of KH2PO4: importance of K and breaking down of Kleinman symmetry, RSC ADVANCES, 2020, 第 2 作者
(19) Strong nonlinear optical effect attained by atom-response-theory aided design in the Na(2)M(II)MIV2Q(6) (M-II = Zn, Cd; M-IV = Ge, Sn; Q = S, Se) chalcogenide system, JOURNAL OF MATERIALS CHEMISTRY C, 2020, 第 2 作者
(20) Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials, ACS APPLIED MATERIALS & INTERFACES, 2020, 第 1 作者
(21) Physical Properties of Molecules and Condensed Materials Governed by Onsite Repulsion, Spin-Orbit Coupling and Polarizability of Their Constituent Atoms, MOLECULES, 2020, 第 2 作者
(22) Large Second Harmonic Generation (SHG) Effect and High Laser-Induced Damage Threshold (LIDT) Observed Coexisting in Gallium Selenide, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 第 2 作者
(23) Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio, INORGANIC CHEMISTRY, 2019, 第 1 作者
(24) Electronic Structure and Lithium Diffusion in LiAl 2 (OH) 6 Cl Studied by First Principle Calculations, MOLECULES, 2019, 第 2 作者
(25) Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO3 (R = Gd, Tb, Dy): Importance of Spin-Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments, INORGANIC CHEMISTRY, 2018, 第 2 作者
(26) The high reactive site and the unusually short Sc-C bond of the scandium phosphinoalkylidene complex, an explanation from first-principles calculation, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 第 2 作者
(27) The Large Second-Harmonic Generation of LiCs2PO4 is caused by the Metal-Cation-Centered Groups, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2018, 第 1 作者
(28) The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods, JOURNAL OF ALLOYS AND COMPOUNDS, 2017, 第 3 作者  通讯作者
(29) Superconductivity Induced by Oxygen Doping in Y2O2Bi, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 第 1 作者
(30) Superconductivity Induced by Oxygen Doping in Y2O2Bi, ANGEWANDTE CHEMIE, 2017, 
(31) The electronic and mechanical properties of tetragonal YB 2 C as explored by first-principles methods, JOURNAL OF ALLOYS AND COMPOUNDS, 2017, 第 3 作者
(32) Dirac Node Lines in Pure Alkali Earth Metals, PHYSICAL REVIEW LETTERS, 2016, 第 3 作者
(33) 铱硼二元系相及晶体结构的澄清, Crystal structures and constitution of the binary system iridium-boron, SCIENCE CHINA-MATERIALS, 2015, 第 2 作者
(34) Stable compositions and structures in the Na-Bi system, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 第 1 作者
(35) Combined fast reversible liquidlike elastic deformation with topological phase transition in Na3Bi, PHYSICAL REVIEW B, 2015, 第 1 作者
(36) Topological Metal of NaBi with Ultralow Lattice Thermal Conductivity and Electron-phonon Superconductivity, SCIENTIFIC REPORTS, 2015, 第 2 作者
(37) First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M = Ca, Sr, Ba), PHYSICAL REVIEW B, 2015, 第 3 作者
(38) Vacancy formation enthalpy of filled d-band noble metals by hybrid functionals, PHYSICAL REVIEW B, 2014, 第 3 作者
(39) Computational materials discovery: the case of the W-B system, ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2014, 第 1 作者
(40) First-principles study of ground-state properties of U2Mo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 第 2 作者
(41) Ground-state phase in the three-dimensional topological Dirac semimetal Na3Bi, PHYSICAL REVIEW B, 2014, 第 1 作者
(42) 有杆抽油系统的数学建模及诊断, 数学的实践与认识, 2013, 第 1 作者
(43) Interstitial-boron solution strengthened WB3+x, APPLIED PHYSICS LETTERS, 2013, 第 1 作者
(44) Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion, SCIENTIFIC REPORTS, 2012, 第 5 作者
(45) First-principles thermal equation of state of tungsten carbide, COMPUTATIONAL MATERIALS SCIENCE, 2012, 

科研活动

   
科研项目
( 1 ) 基于机器学习的红外非线性光学材料设计, 负责人, 地方任务, 2023-08--2026-08
( 2 ) 二元硫属中远红外非线性光学材料构效关系研究与高通量计算设计, 负责人, 国家任务, 2021-01--2024-12
( 3 ) 第二届福建省科协青年人才托举工程, 负责人, 地方任务, 2021-01--2021-12
( 4 ) 新型中远红外非线性光学晶体材料的理论设计与合成研究, 参与, 国家任务, 2021-01--2024-12
( 5 ) 硼酸盐非线性光学材料的功能基元理论研究, 负责人, 地方任务, 2019-07--2022-06
( 6 ) 中国科学院青年创新促进会会员, 负责人, 中国科学院计划, 2019-01--2022-12
( 7 ) 缺陷态及含铋层状超导体超导电性机制的理论与实验研究, 参与, 国家任务, 2019-01--2022-12
( 8 ) 新型磷酸盐深紫外非线性光学材料的高通量计算设计, 负责人, 国家任务, 2018-01--2020-12
( 9 ) 功能基元理论探索, 参与, 中国科学院计划, 2016-07--2021-06
参与会议
(1)非线性光学原子响应理论在材料构效关系研究与设计中的应用   中国材料大会   2021-07-08
(2)非线性光学原子响应理论在材料构效关系研究与设计中的应用   无机晶态材料前沿青年论坛   2021-04-09
(3)基于非线性光学原子响应理论的材料计算设计   中国材料大会   程曦月   2019-07-11
(4)基于非线性光学单原子响应理论的材料计算设计   中国有色金属学会2018青年科技论坛   2018-08-21
(5)Superconductivity induced by oxygen doping in layered Y2O2Bi   7th International Symposium on Structure-Property Relationships in Solid State Materials   2018-06-07
(6)掺杂氧诱导Y2O2Bi超导电性机制   中国材料大会   2016-07-06