Introduction to Solid State Theory

Introduction to Solid State Theory:

Introduction to the Theory of Lattice Vibrations and their Ab Initio Calculation

Ion Errea Lope
University of the Basque Country

Ion Errea holds a degree (2007) and PhD (2011) in Physics from the University of the Basque Country (UPV/EHU). He was a post-doctoral researcher at the Pierre and Marie Curie University in Paris and the Donostia International Physics Centre (DIPC). He was shortlisted for the 2015 Volker Heine Young Investigator Award and was selected Emerging Leader by the Journal of Physics: Condensed Matter. Since 2018, he has led the research group on Quantum Theory of Materials at the Centre for Material Physics (CSIC-UPV/EHU). His research focusses on the development of theoretical methods of calculating complex properties of solids and has been published in prestigious scientific journals including Nature, P. N. A. S, Nano Letters and Physical Review Letters. He has also been a guest speaker at dozens of international conferences.

1Mar 21, Monday, 19:00Electrons and Ions in SolidsReplay
2Mar 22, Tuesday, 19:00Classical Theory of Lattice VibrationsReplay
3Mar 24, Thursday, 19:00Quantum Theory of Lattice VibrationsReplay
4Mar 25, Friday, 19:00Calculation of Harmonic Phonons with DFT or Other MethodsReplay
5Mar 28, Monday, 19:00Hands-on Tutorial on the Calculation of Harmonic Phonons with DFTReplay
6Mar 29, Tuesday, 19:00Measuring Phonons and the Problems of the Harmonic ApproximationReplay
7Mar 31, Thursday, 19:00Anharmonicity Beyond Perturbation Theory: the SSCHA methodReplay
8Apr 1, Friday, 19:00Hands-on Tutorial on the SSCHAReplay
9Apr 4, Monday, 19:00Quantum and Anharmonic Effects on SuperhydridesReplay
10Apr 5, Tuesday, 19:00CDW and Ferrroelectric TransitionsReplay


ZOOM ID: 458 375 4881 密码:410318


联系人:刘泉林 宋振

2022 Spring Festival Beijing Crystallography School

2022 Spring Festival Crystallographic School
Workshop on Crystal-field Applications

University of Science and Technology Beijing, China
1-14 February 2022


Massimo Nespolo (MN) (Université de Lorraine, Faculté des Sciences et Technologies, Vandoeuvre-lès-Nancy cedex France)

Mois I. Aroyo (MIA) (Physics Department, University of the Basque Country, UPV/EHU, Bilbao, Spain)

Leopoldo Suescun (LS) (Universidad de la Republica, Montevideo, Uruguay)

Zhen Song (ZS) (University of Science & Technology Beijing, China)


Session1 (2 hours): Lectures and Exercises 15:00 – 17:00 (Beijing time, BJT)[8:00-10:00, CET; 4:00-6:00,UYT]

Tutorial session (optional): 18:00 – 19:00 (Beijing time, BJT)[11:00-12:00, CET; 7:00-8:00, UYT]

Session2  (2 hours): Lectures and Exercises: 19:00 – 21:00 (Beijing time, BJT)[12:00-14:00, CET; 8:00-10:00, UYT]

Check the program for the newest time. Some courses will be hold at different times.

Program: on-line meetings via ZOOM and Tencent Meeting

Day 1 Feb 1, 2022, Tuesday
Session 1: 15:00-17:00 (MN)
Crystal pattern
Crystal lattice vs. crystal pattern and crystal structure. Symmetry directions in a lattice .Unit cells: primitive cells, multiple cells, conventional cells in 2D and 3D. Crystal families. Symmetry groups and types of symmetry in direct space: morphological symmetry; symmetry of physical properties; symmetry of lattices; symmetry of the unit cell content; symmetry of crystallographic patterns.
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (MN)
Crystallographic point groups
Stereographic projection and the morphology of crystals. Hermann-Mauguin symbols for point groups. Basic properties of groups (group axioms, order, multiplication tables, etc.). Subgroups, index, coset decompositions, Lagrange theorem.

Day 2 Feb 2, 2022, Wednesday
Session 1: 15:00-17:00 (MIA)
Crystallographic point groups (Cont.)
Group actions: conjugation and normalizers. Wyckoff positions for point groups. Relations of Wyckoff positions for a group-subgroup pair. Supergroups of point groups. Overview of crystallographic point groups. Coset decomposition of the space group with respect to its translation subgroup.
Tutorial session (optional) (19:00-19:40)
Session 2: 19:40-21:40 (MN)
Space groups – general introduction:
Periodic structure of the crystalline matter: lattices and their basic properties.

Day 3 Feb 3, 2022, Thursday
Session 1: 15:00-17:00 (MN)
Space groups and their descriptions (cont.):
Structure of space groups: Exercises
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (MN)
Space groups and their descriptions (cont.):
Exercises on orthogonal projections of space groups 1.

Day 4 Feb 4, 2022, Friday
Session 1: 15:00-17:00 (MN)
Space groups and their descriptions (cont.):
Exercises on orthogonal projections of space groups 2.
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (MIA)
Space groups and their descriptions (cont.):
Space groups and their description in International Tables for Crystallography, Vol. A: Matrix-column formalism in the description of space-group symmetry. Isometries and crystallographic symmetry operations. Matrix-column presentation of symmetry operations. Symmetry elements: geometric elements and element sets.

Day 5 Feb 7, 2022, Monday
Session 1: 15:15-17:15 (MIA)
Transformations of the coordinate systems:
Change of origin and orientation. Conventional and non-conventional descriptions of space groups; ITA-settings.
Bilbao Crystallographic Server: Computer databases and access tools to crystallographic symmetry data for space groups
Tutorial session (optional) (18:15-19:00)
Session 2: 19:00-21:00 (MIA)
Subgroups of space groups: types of subgroups of space groups. Maximal subgroups in International Tables for Crystallography, Vol. A1. Hermann theorem. Maximal subgroups; series of isomorphic subgroups. Coset decomposition.

Day 6 Feb 8, 2022, Tuesday
Session 1: 15:00-17:00 (MN)
Group-subgroup relations between space groups (cont.)
Domain-structure analysis in structural phase transitions. Relations of Wyckoff positions for a group-subgroup pair.
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (LS)
Reciprocal space
Crystallographic calculations in reciprocal space. Introduction to diffraction.

Day 7 Feb 9, 2022, Wednesday
Session 1: 15:00-17:00 (LS)
Diffraction symmetry
Laue classes, Friedel’s law, resonant scattering. Integral, zonal and serial reflection conditions and their use to determine the space-group type. Special reflection conditions.
Tutorial session (optional) (18:00-19:00)
Session 2: 19:00-21:00 (MIA)
Group-subgroup relations between space groups (cont.)
Computer databases and access tools to crystallographic symmetry data for space groups. Maximal subgroups data and related computer application in the Bilbao Crystallographic Server.

Day 8 Feb 10, 2022, Thursday
Session 1: 15:15-17:15 (MIA)
Crystal-structure tools of the Bilbao Crystallographic Server
Crystal-structure descriptions. Descriptions of crystal structures with respect to different ITA settings of the space groups (the program SETSTRU). Equivalent crystal structure descriptions (the programs EQUIVSTRU and COMPSTRU). Crystal-structure descriptions compatible with symmetry reduction (the program TRANSTRU).
Hands-on practicals with the computer tools for crystal-structure descriptions
Tutorial session (optional) (18:15-19:00)
Session 2: 19:00-21:00 (LS)
Crystal-structure tools of the Bilbao Crystallographic Server (cont.)
Crystal-structure relationships. Family trees (Baernighausen trees) of crystal structures: aristotype (basic) and hettotypes (derivative) structures).
Hands-on practicals with the program STRUCTURE RELATIONS.

Day 9 Feb 11, 2022, Friday
Session 1: 15:15-17:00 (MIA)
Crystal-structure tools of the Bilbao Crystallographic Server (cont.)
Structural pseudosymmetry. Pseudosymmetry search for new ferroics. Application in structural phase transitions.
Hands-on practicals with the program PSEUDO.
Tutorial session (optional) (18:15-19:00)
Session 2: 19:00-21:00 (MIA)
General remarks on representations
Representations of discrete groups: definition and basic properties. Reducible and irreducible representations. Equivalence of representations. Theorem of orthogonality. Characters of representations and character tables. Subduced and direct-product representations

Day 10 Feb 14, 2022, Monday
Session 1: 15:15-17:15 (MIA)
Representations of point groups
Representations of Abelian groups: cyclic groups and direct products of cyclic groups. Character tables of representations of point groups. Database of Bilbao Crystallographic Server on point-group representations.
Tutorial session (optional) (18:15-19:00)
Session 2: 19:00-21:00 (ZS)
Crystal-field theory
Group theory-based selection rules, energy level splitting on symmetry degradation, crystal-field potentials of point groups.


ZOOM user
Register via the following link to get the ZOOM link. You will also have the opportunity to ask questions and get help directly from the teachers.
Tencent Meeting user
The course will be broadcasted simultaneously via Tencent Meeting: 447-4154-9220

Tutorial session

The tutorial session will be optional. One or more teachers will answer questions on-line. However, it will be only hold via ZOOM.

Course PDFs and Exercises

Local organizer

Quanlin Liu University of Science and Technology Beijing (USTB)

Zhen Song University of Science and Technology Beijing (USTB)

For any inquires, please refer to (change % to @).






FullProf School China


RODRIGUEZ-CARVAJAL Juan is the author of FullProf, one of the most used powder diffraction computer programs in the world. (More than 6400 citations, WoS, of the article Physica B 192, 55 (1993); about 12000 citations of the use of the program in Google Scholar)

Juan works at the Institute Laue-Langevin as Staff Scientist. He has full experience in the following areas: Powder and single crystal x-rays and neutron scattering; Symmetry analysis, crystallography and magnetism; Oxides presenting remarkable properties(superconductivity, giant magnetoresistance, charge, spin & orbital ordering.); Computer programming and data analysis.; Neutron diffraction instrumentation.

Course Introduction

1Introduction to FullProf SuiteSep 22 Replay
2Introduction to WinPLOTRSep 23 Replay
3Indexing powder diffraction dataSep 24 Replay
4Ab-initio structure determinationSep 27 Replay
5The Rietveld Method  Sep 28 Replay
6Strategy for Rietveld Refinement    Sep 29 Replay
7Post refinement calculations: GFourier, Bond_StrSep 30 Replay
8 Study of Micro-Structural Effects using Powder Diffraction-IOct 11 Replay
9Study of Micro-Structural Effects using Powder Diffraction-IIOct 12 Replay
10Introduction to Magnetic Structures DeterminationOct 13 Replay
11Q & AOct 13Replay

Attendence Note

  • This course is sponsored by International Office of University of Science and Technology Beijing, as part of the “Go Beyond International Course”.
  • Due to the course capacity, only 40 participants will be engaged in the ZOOM live course, in which they could ask for guidance and explanations from Juan. Please fill in the form and you will be informed about the remaining vacancies.
  • The course will also be simultaneously broadcasted via Tencent meeting.
  • The latest news and the Tencent meeting ID will updated in this webpage.

腾讯会议ID: 576 8853 8828

联系人:刘泉林 宋振


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2012.09-2016.06 北京工商大学化学专业 学士

2016.09-2018.06 北京科技大学材料科学与工程专业 硕士

2018.09-2021.06 北京科技大学材料科学与工程专业 博士


2018.11/2020.11 获得“优秀三好研究生”荣誉称号 北京科技大学

2018.11 获得“硕士研究生国家奖学金” 中华人民共和国教育部

2019.10 获得“第十五届研究生十佳学术之星”荣誉称号 北京科技大学

2019.11 获得“中天钢铁奖学金” 北京科技大学

2020.11 获得“博士研究生国家奖学金” 中华人民共和国教育部

2021.06 获得“第十五届校长奖章” 北京科技大学

2021.06 获得“博士优秀学位论文” 北京科技大学

2021.06 获得“北京市普通高等学校优秀毕业生”荣誉称号 北京市教育委员会


  1. Ming Zhao+, Zhiyu Yang+, Lixin Ning*, Zhiguo Xia*, Tailoring of White Luminescence in a NaLi3SiO4:Eu2+ Phosphor Containing Broad-Band Defect-Induced Charge-Transfer Emission, Adv. Mater.,2021. [DOI: 10.1002/adma.202101428]
  • Ming Zhao, Hongxu Liao, Lixin Ning, Qinyuan Zhang, Quanlin Liu, Zhiguo Xia*, Next-Generation Narrow-band Green-emitting RbLi(Li3SiO4)2:Eu2+ Phosphor for Backlight Display Application, Adv. Mater., 2018, 30, 1802489. [DOI: 10.1002/adma.201802489]
  • Ming Zhao, Qinyuan Zhang, Zhiguo Xia*, Narrow-Band Emitters in LED Backlights for Liquid-Crystal Displays, Mater. Today, 2020, 40, 246. [DOI: 10.1016/j.mattod.2020.04.032]
  • Ming Zhao, Zhiguo Xia*, Xiaoxiao Huang, Lixin Ning*, Romain Gautier, Maxim S. Molokeev, Yayun Zhou, Yu-Chun Chuang, Qinyuan Zhang, Quanlin Liu, Kenneth R. Poeppelmeier*, Li Substituent Tuning of LED Phosphors with Enhanced Efficiency, Tunable Photoluminescence and Improved Thermal Stability, Sci. Adv., 2019, 5, eaav0363. [DOI: 10.1126/sciadv.aav0363]
  • Ming Zhao, Hongxu Liao, Maxim S. Molokeev, Yayun Zhou, Qinyuan Zhang, Quanlin Liu and Zhiguo Xia*, Emerging Ultra-Narrow-Band Cyan-Emitting Phosphor for White LEDs with Enhanced Color Rendition, Light. Sci. Appl., 2019, 8, 38. [DOI: 10.1038/s41377-019-0148-8]
  • Ming Zhao, Kun Cao, Mengjia Liu, Jing Zhang, Rong Chen*, Qinyuan Zhang, and Zhiguo Xia*, Dual-Shelled RbLi(Li3SiO4)2:Eu2+@Al2O3@ODTMS Phosphor as a Stable Green Emitter for High-Power LED Backlights, Angew. Chem. Int. Ed., 2020, 59, 12938–12943. [DOI: 10.1002/ange.202003150]
  • Ming Zhao, Zhiguo Xia*, Maxim S. Molokeev, Lixin Ning*, Quanlin Liu, Temperature and Eu2+ Doping induced Phase Selection in NaAlSiO4 Polymorphs and the Controlled Yellow/Blue Emission, Chem. Mater., 2017, 29, 6552–6559. [DOI: 10.1021/acs.chemmater.7b02548]
  • Ming Zhao+, Yayun Zhou+, Maxim S. Molokeev, Qinyuan Zhang, Quanlin Liu, Zhiguo Xia*, Discovery of New Narrow-Band Phosphors with the UCr4C4-Related Type Structure by Alkali Cation Effect, Adv. Opt. Mater., 2019, 7, 1801631. [DOI: 10.1002/adom.201801631]
  • Ming Zhao, Qinyuan Zhang, Zhiguo Xia*, Structural Engineering of Eu2+-Doped Silicates Phosphors for LED Applications, Accounts Mater. Res., 2020, 1(2), 137. [DOI: 10.1021/accountsmr.0c00014]
  • 赵鸣, 廖泓旭, 夏志国*. Eu2+掺杂UCr4C4基窄带硅酸盐荧光粉的研究进展与应用[J]. 中国稀土学报, 2020, 38, 257-277.
  • Hongxu Liao+, Ming Zhao+, Yayun Zhou+, Maxim S. Molokeev, Quanlin Liu, Qinyuan Zhang, and Zhiguo Xia*, Polyhedron Transformation toward Stable Narrow-Band Green Phosphors for Wide-Color-Gamut Liquid Crystal Display, Adv. Funct. Mater.,2019, 29, 1901988. [DOI: 10.1002/adfm.201901988]
  • Hongxu Liao+, Ming Zhao+,Maxim S. Molokeev, Quanlin Liu, Zhiguo Xia*, Learning from a Mineral Structure toward an Ultra-narrow Band Blue-emitting Silicate Phosphor RbNa3(Li3SiO4)4:Eu2+, Angew. Chem. Int. Ed., 2018, 57, 11902-11905. [DOI: 10.1002/ange.201807087]

([+] These authors contributed equally to this work)





2010.09-2014.06 济南大学材料科学与工程专业 学士

2014.09-2017.06 苏州大学材料科学与工程专业 硕士

2017.09-2021.06 北京科技大学材料科学与工程专业 博士


2019.11 获得“优秀三好研究生”荣誉称号 北京科技大学


1. Zhou, D. D.; Song, Z.; Zhou H.; Liu, Q. L. Enhanced persistent luminescence via Si4+ co-doping in Y3Al2Ga3O12:Ce3+,Yb3+,B3+. J. Lumin. 2020, 222, 117190. [DOI: 10.1016/j.jlumin.2020.117190]

2. Song Z.; Zhou, D. D.; Liu, Q. L. Tolerance factor and phase stability of the garnet structure. ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2020, 76, 311. [DOI: 10.1107/S2053229619011975]

Sunlight-activated yellow long persistent luminescence from Nb-doped Sr3SiO5:Eu2+ for warm-color mark applications

J. Mater. Chem. C, 2020,8, 1143-1150.

Warm-color persistent luminescent materials are strongly desired for signage markings and medical imaging in comparison with green or blue counterparts. Herein we report a novel yellow long-persistent phosphor, Nb-doped Sr3SiO5:Eu2+, with a peak wavelength of ∼580 nm and persistence time of more than 14 hours at the 0.32 mcd m−2 threshold value after UV radiation. A combination of thermoluminescence (TL), thermoluminescence excitation (TLE), electron paramagnetic resonance (EPR) measurements and density functional theory (DFT) calculations reveals that the persistent luminescence enhancement is attributed to a significant Nb-induced increase of oxygen vacancies that act as electron trapping centers with appropriate trap depths. Groups of time-dependent color-change images are realized with this material, which has potential applications as anti-counterfeit and indicator marks. This investigation also expands the application of transition metal (TM) ions to the field of persistent luminescence and would motivate further exploration of TM substitutions to design and improve silicate or aluminosilicate persistent phosphors with superior performance.

Insight into the Relationship between Crystal Structure and Crystal-Field Splitting of Ce3+ Doped Garnet Compounds

J. Phys. Chem. C., 2018, 122, 6, 3567–3574.

The common understanding of the negative relationship between bond lengths and crystal-field splitting (CFS) is renewed by Ce3+ doped garnets in this work. We represent the contradictory relationship between structure data and spectroscopic crystal-field splitting in detail. A satisfactory explanation is given by expressing crystal-field splitting in terms of crystal-field parameters, on the basis of structural data. The results show that not only the bond length, but also the geometrical configuration have influence on the magnitude of crystal-field splitting. Also it is found that the ligand oxygen behaves differently with regard to multiple site substitution in garnet structure.