井群

2026

Sn4+/Sn2+ Aliovalent Substitution: A Strategy for Local Structure Engineering to Enhance Birefringence and Trigger Structural Symmetry Transition.

Inorganic Chemistry

DOI

2026

A Strategy for Enhancing the Optical Anisotropy of Phosphates via Tetrahedral Unit Modification

Crystal Growth & Design

DOI

2026

Orientational control of [IO3] groups enables strong optical anisotropy and second-harmonic generation in noncentrosymmetric Pb(IO3)2.

Dalton Transactions

DOI

2026

Strategically designed deep-ultraviolet optical crystals with balanced properties by small heteroatom substitution

Inorganic Chemistry Frontiers

DOI

2026

The electronic structures, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation

Physics Letters

DOI

2026

Enhanced tripling-performance in [C(NH2)3]4P2O7·H2O as UV nonlinear optical material due to π-conjugated cation and hydrogen bonding intervention

Chinese Journal of Structural Chemistry

DOI

2026

Series of phosphate nonlinear optical materials containing active metal ions with short cut-off edges

Dalton Transactions

DOI

2026

Na(C 6 H 5 SO 3 )·B(OH) 3 : a borate–benzenesulfonate crystal with large birefringence

Dalton Transactions

DOI

2025

稀土硼酸盐双折射材料的电子结构和光学性质的第一性原理研究

《原子与分子物理学报》

DOI

2025

YPO4双折射率增益机制和晶格工程调控策略研究

《人工晶体学报》

2025

Thermoluminescence properties of novel KSrPO4: Tm phosphor

Journal of Alloys and Compounds

DOI

2025

Deep-ultraviolet sulfamate halides with halogen-centered secondary building units for enhanced optical anisotropy

Inorganic Chemistry Frontiers

DOI

2025

Lewis Acidity-Governed Ion Exchange and Record Birefringence in A'[Ag3(PO3F)2].

Angewandte Chemie

DOI

2025

Na3RE(PO4)2 with a Glaserite-Like Structure: The Effect of Cation on Structural Evolution.

Inorganic Chemistry

DOI

2025

A3Sc(PO4)2 (A = Li, Na): rare earth cations effectively regulate phosphate structures for enhanced birefringence.

Dalton Transactions

DOI

2025

LiV3Se2O12: A Promising Giant-Birefringent Crystal Enabled by Significant Structural Distortion.

Small

DOI

2025

Three Deep-UV Phosphate Optical Materials with Interesting Structural Evolution

Crystal Growth & Design

DOI

2025

Three-In-One: A Guanidinium-Containing Niobium Oxyfluoride with a Perovskite-like Structure Revealing Multifunctional Optical Properties.

Inorganic Chemistry

DOI

2025

Tuning the Anionic Configuration in ASc2(P2O7)2 (A = Ba, Pb) through A-Site Cationic Coordination Engineering.

Inorganic Chemistry

DOI

2025

Na2MP3O9 (M = K, Rb): Two Potential Zero-Order Waveplate Materials with DUV Cutoff Edges.

Inorganic Chemistry

DOI

2025

The different response in band structures and optical properties induced by spin-orbit coupling in Ba3X2(PO4)4 (X = Sb and Bi) : A First-Principles Investigation

Solid State Communications

DOI

2025

The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation

Chemical Physics Letters

DOI

2025

The spin–orbit coupling induced stereochemical activity and nonlinear optical response in Pb2BO3X (X = Cl, Br, I)

Computational Materials Science

DOI

2025

Two mixed P–O anionic phosphates with a distinctive structural transformation and deep ultraviolet cutoff edge

Dalton Transactions

DOI

2025

1D Bi ribbon/[PO 4 ] synergy-driven bismuth phosphates for ultraviolet nonlinear optical crystals with large SHG and birefringence

Inorganic Chemistry Frontiers

DOI

2024

后过渡金属中的孤对电子及其对光学响应的贡献（英文）

《新疆大学学报(自然科学版中英文)》

2024

Effect of Dopant Concentration on Luminescence Properties of KCaPO4:Sm

Materials Sciences and Applications

DOI

2024

Frontispiz: Deep‐Ultraviolet Transparent Mixed Metal Sulfamates with Enhanced Nonlinear Optical Properties and Birefringence

Angewandte Chemie

DOI

2024

The electronic structures and optical properties induced by spin-orbit-coupling in LiPbPO4 compound

Journal of Physics D: Applied Physics

DOI

2024

Two noncentrosymmetric alkali metal phosphates MZnPO4 (M = Rb, Cs) with honeycomb-like structures

Optical materials (Amsterdam)

DOI

2024

The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence

Chemical Physics Letters

DOI

2024

The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X2PO4I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation

Nanomaterials

DOI

2024

Structure and optical properties of alkali rare-earth double phosphates of M3RE(PO4)2 (M = K, Rb; RE = Y, La, and Lu)

Optical materials (Amsterdam)

DOI

2024

The enhanced bandgap and birefringence of rare-earth phosphates XPO4 (X = Sc, Y, La, and Lu): a first-principles investigation.

Physical Chemistry, Chemical Physics - PCCP

DOI

2024

First-principles study of three isomers of the large birefringent crystal Sb4O4F4: electronic structure and optical properties

Physica Scripta

DOI

2024

Structural characterisation and optical properties of new alkaline earth phosphate CaMg(P4O12) and alkaline alumophosphate Cs3Al4(PO4)5.

Dalton Transactions

DOI

2024

Cs2Pb(CO3)2: a novel mixed-metal carbonate with rare Pb-C-O one-dimensional chain

Journal of Materials Science

DOI

2024

A2Cd(PO3)4 (A = K, Rb, Cs): Series of Cadmium Polyphosphates with Infinite 1[(PO3)4]ꝏ Chains and Deep Ultraviolet Transparency Windows

Journal of Alloys and Compounds

DOI

2024

K6NaCaRe2(B5O10)3 (Re = Y, Lu): Two NLO Compounds Exhibiting a Short Absorption Edge in the A7-xA'xAeRe2(B5O10)3 (x = 0, 1) Family.

Inorganic Chemistry

DOI

2024

The influence of spin-orbit coupling on the electronic structure and optical properties of α-BiB3O6 crystals: a first-principles investigation

Physica Scripta

DOI

2024

Enhancement of Birefringence in π-Conjugated Oxyfluorides Achieved via van der Waals Layered Structural Optimization

Crystal Growth & Design

DOI

2024

Frontispiece: Deep‐Ultraviolet Transparent Mixed Metal Sulfamates with Enhanced Nonlinear Optical Properties and Birefringence

Angewandte Chemie International Edition

DOI

2024

NaVSeO 5 : synergistic combinations to synthesize excellent birefringent materials

Inorganic Chemistry Frontiers

DOI

2024

Novel antimony phosphates with enlarged birefringence induced by lone pair cations

Dalton Transactions

DOI

2023

Geometries and electronic structures of Zr n Cu (n = 2–12) clusters: A joint machine-learning potential density functional theory investigation

Chinese Physics B

DOI

2023

Ultrafast nonlinear optical properties of MTe2 (M = V and Ta) and their application as broadband saturable absorbers

Journal of Materials Chemistry C

DOI

2023

Deep-Ultraviolet Transparent Mixed Metal Sulfamates with Enhanced Nonlinear Optical Properties and Birefringence.

Angewandte Chemie

DOI

2023

VTe2: Broadband Saturable Absorber for Passively Q-Switched Lasers in the Near- and Mid-Infrared Regions.

ACS Applied Materials and Interfaces

DOI

2023

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

Nanomaterials

DOI

2023

Four New Sb‐based Orthophosphates: Cation Regulation to Investigate Diversified Structural Architecture

Chemistry - A European Journal

DOI

2023

The induced polarization enhanced birefringence in AlPS4 family: A first-principles investigation

Chemical Physics Letters

DOI

2023

CrPS4 Nanoflakes as Stable Direct-Band-Gap 2D Materials for Ultrafast Pulse Laser Applications

Nanomaterials

DOI

2023

Li3B8O13X (X = Cl and Br): Two New Noncentrosymmetric Crystals with Large Birefringence Induced by BO3 Units

Inorganic Chemistry

DOI

2023

Controlling the Nonlinear Optical Behavior and Structural Transformation with A‐Site Cation in α‐AZnPO4 (A = Li, K)

Small

DOI

2023

An effective pathway to design and synthesize UV birefringent crystals via rational assembly of π-conjugated [CO 3 ] 2− and [NO 3 ] − triangles

Journal of Materials Chemistry C

DOI

2023

Modulating optical performance by phase transition in a nonlinear optical material β-Li 2 RbBi(PO 4 ) 2

Inorganic Chemistry Frontiers

DOI

2023

Synthesis, structures and properties of two new selenite optical materials: K 2 Zn 3 Se 4 O 12 and K 4 Zn 3 V 4 Se 2 O 19

Dalton Transactions

DOI

2022

First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate

Physica B: Condensed Matter

DOI

2022

Two Metal Phosphate Nonlinear Optical Materials Simultaneously Exhibiting Ultraviolet Transparence and a Large Birefringence

Chemistry of Materials

DOI

2022

First‐Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides

physica status solidi (b)

DOI

2022

Synergistic effect of 2 [V 2 P 2 O 14 ] ∞ layers and hydrogen bonds inducing large birefringence in M(VO) 2 (PO 4 ) 2 ·4H 2 O (M = Ca, Sr, Ba) systems

CrystEngComm

DOI

2021

AAl3P6O20 (A = Rb, Cs): Two deep-ultraviolet transparent nonlinear optical materials designed by aliovalent substitution

Journal of Alloys and Compounds

DOI

2021

A first-principle investigate about the different response of birefringence and SHG from AB3O6 (A = Bi, Sb) compounds

Chemical Physics Letters

DOI

2021

The cage‐like structure enhanced magnetic moment in ScKn (n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation

International Journal of Quantum Chemistry

DOI

2021

Different mechanism of stereochemical activity and birefringence in post-transition metal halides: A first-principles investigation

Journal of Solid State Chemistry

DOI

2021

Li 5 Cs(SO 4 ) 3 : a potential zero-order wave plate material with short deep-ultraviolet cutoff edge

New Journal of Chemistry

DOI

2020

Structural evolution and magnetic properties of ScLin（ = 2–13）clusters: A PSO and DFT investigation

Chinese Physics B

2020

Back Cover: Pb18O8Cl15I5: A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties (Angew. Chem. Int. Ed. 46/2020)

Angewandte Chemie International Edition

DOI

2020

Rücktitelbild: Pb18O8Cl15I5: A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties (Angew. Chem. 46/2020)

Angewandte Chemie

DOI

2020

A 3 BBi(P 2 O 7 ) 2 (A = Rb, Cs; B = Pb, Ba): Isovalent Cation Substitution to Sustain Large Second-Harmonic Generation Responses

Chemistry of Materials

DOI

2020

A2BBi2(PO4)2(P2O7) (A = K, Rb, B = Pb, Cd): the Effect of Cation Sizes on Structural Evolution

European Journal of Inorganic Chemistry

DOI

2020

Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation

Journal of Applied Physics

DOI

2020

Pb18O8Cl15I5: A Polar Lead Mixed Oxyhalide with Unprecedented Architecture and Excellent Infrared Nonlinear Optical Properties

Angewandte Chemie

DOI

2020

The geometry, electronic and magnetic properties of VLin (n = 2–13) clusters using the first-principles and PSO method

Molecular Physics

DOI

2020

Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials

Angewandte Chemie

DOI

2020

Cd12O12 cage cluster-assembled nanowires and band gap regulation: A first-principles investigation

Physics Letters A

DOI

2020

Adsorption of small molecules on transition metal doped rhodium clusters Rh3X (X = 3d, 4datom): a first-principles investigation

Molecular Physics

DOI

2020

Effects of P2O7 clusters arrangement on second harmonic generation responses of pyrophosphates

Journal of Alloys and Compounds

DOI

2020

Tellurium–oxygen group enhanced birefringence in tellurium phosphates: a first-principles investigation

RSC Advances

DOI

2020

The functionality of tetrahedral units in fluoroxoiodates: fluorine-modulating effects in iodates with lone pair electrons

New Journal of Chemistry

DOI

2019

Lone pair electron effect induced differences in linear and nonlinear optical properties of bismuth borates

New Journal of Chemistry

DOI

2019

β-Ba(PO3)2 with DUV cut-off edge and large birefringence

Materials Letters

DOI

2019

[NH4]12[(MoO2)2O(HPO4)2]4[PO4]Cl·0.5H2O: A mixed phosphomolybdate with nonlinear optical properties

Inorganica Chimica Acta

DOI

2019

A New Cadmium‐Based Pb2Cd3(PO4)2(P2O7) with Two Types of Isolated P–O Groups

European Journal of Inorganic Chemistry

DOI

2019

BaV2O6·H2O: A nonlinear optical crystal with a large bandgap

Optical Materials

DOI

2018

Strain-Induced Band Structure Modulation in Hexagonal Boron Phosphide/Blue Phosphorene vdW Heterostructure

The Journal of Physical Chemistry C

DOI

2018

The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation

Optik

DOI

2018

First-principles studies on mechanical, electronic, magnetic and optical properties of new multiferroic members BiLaFe2O6 and Bi2FeMnO6: Originated from BiFeO3

Current Applied Physics

DOI

2018

ALiZnP2O7 (A = Rb, Cs): Two Mixed Alkali Zinc Pyrophosphates Featuring a [Li2Zn2P4O20]14– Anionic Skeleton

Inorganic Chemistry

DOI

2018

Non-centrosymmetric BaNaP3O9 with a short deep-ultraviolet cutoff edge

Journal of Alloys and Compounds

DOI

2018

A strategy for optical properties investigation in ABe 2 BO 3 F 2 (A=K, Rb, Cs) using finite field methods

Physica B Condensed Matter

DOI

2018

The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation

Journal of Solid State Chemistry

DOI

2018

A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds

Inorganic Chemistry

DOI

2017

TiO2钝化ZnO阵列增强量子点敏化太阳电池的光俘获和电子收集（英文）

Science China Materials

2017

Theoretical study on Pb2VO2F5: large birefringence derived from optical anisotropies of VO2F4 groups

Journal of Materials Science

DOI

2017

Synthesis, Structure, and Properties of Nonlinear Optical Crystal Na2SiF6

Zeitschrift für anorganische und allgemeine Chemie

DOI

2017

Pb 10 V 6 O 25 : A new lead vanadate with apatite structure

Journal of Molecular Structure

DOI

2017

Li3VO4: A Promising Mid-Infrared Nonlinear Optical Material with Large Laser Damage Threshold

Crystal Growth & Design

DOI

2017

M 3 V 2 B 10 O 23 (M = Ca, Sr): two new vanadoborates with [V 2 B 10 O 23 ] ∞ double layers

New Journal of Chemistry

DOI

2011

Ge（SiO2）n团簇结构和电子性质的密度泛函理论研究

《原子与分子物理学报》

2011

密度泛函理论研究Run和RunAu（n=1—12）团簇的结构和电子性质

《物理学报》

2011

Density Functional Theory Study on the Structural and Electronic Properties of Ge（SiO2）nClusters

Chinese Journal of Structural Chemistry

2010

用密度泛函理论研究Mgn团簇吸附Ag原子的结构和电子性质

《西安石油大学学报(自然科学版)》

2010

密度泛函理论研究MgnH2（n=2-12）团簇的结构和电子性质

《石河子大学学报(自然科学版)》

2010

室温下硅与硅锗合金的热电性能研究

《河南大学学报(自然科学版)》

2010

GenEu（n=1-13）团簇的结构、电子及磁性质（英文）

《物理化学学报》

2009

密度泛函理论研究（MgO）n团簇吸附Ag原子的结构和电子性质

《中国科学:物理学 力学 天文学》

2009

应用密度泛函理论研究（MgO）nCu团簇的结构和电子性质

《西安石油大学学报(自然科学版)》

2009

密度泛函理论研究CrnB和Crn团簇

《中国科学:物理学 力学 天文学》

2009

BaTiO3的电子结构和光学性质（英文）

《物理化学学报》

2009

CO与Pdn（n=1-8）团簇的相互作用

《物理化学学报》

2008

Al2BeN（N=1-12）团簇最低能量结构的稳定性和电子特性的密度泛函理论研究

《原子与分子物理学报》

2008

密度泛函方法研究NiSin（n=1～13）团簇

《原子与分子物理学报》

2007

第一性原理研究SinB（n=1～12）团簇的稳定性

《原子与分子物理学报》

2007

第一性原理研究Si n B（n=1～12）团簇的稳定性

《第十四届全国原子与分子物理学术会议论文专辑》