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- | Calculate | + | One of the goals of the course is to become familiar with modern computational software that solve difficult problems in solid state physics. You will use the software package OpenMX to calculate the band structure of a semiconductor, |
- | Write a **paper** that describes | + | ===== Poster assignment ===== |
+ | Summarize | ||
- | Summarize your results as a **poster** for the group to be shown in the hour reserved for MT2. This is a conference of your peers, and may also be attended by interested parties such as former and prospective PH 575 students, and faculty. | + | ===== Paper assignment ===== |
- | If you have questions, ASK, ASK, ASK, ASK! I will almost always email the whole class with my answer, or post the answers here under FAQ. | + | After the poster session, |
- | ====== FAQ ====== | + | General things I look for when grading the paper: |
- | === Audience | + | |
- | You are writing a scientific article for an audience of your peers, | + | * the paper distills the knowledge you have gained about electronic structure, |
+ | * the paper would be helpful to an audience of incoming PH575 student (the instructor will put himself in the shoes of typical PH575 students when deciding if the paper is well written). | ||
+ | * the paper shows evidence of your scientific curiosity, and your ability to explain essential concepts. | ||
+ | |||
+ | |||
+ | Specific points I look for: | ||
+ | |||
+ | * Good discussion of what your calculations show. | ||
+ | * Figures are easy to read (font size is big enough, axes are labelled, captions are sufficient to interpret the figure) | ||
+ | * The paper includes real-world connections such as applications of the material, or the reason for academic interest in the material. | ||
+ | * The paper cites a number of appropriate references from academic literature. | ||
+ | |||
+ | Typical papers in the past have been about 8 pages including figures and references. Please use 12 point Times or 11 point Arial. Please use 1.5 x line spacing and 1.25” margins. These are standard choices for an academic manuscript and make grading easier. Color printing can make a huge difference for interpreting crystal structures, partial DoS etc. | ||
+ | |||
+ | If you have questions, please ask! I will almost always email the whole class with my answer, or post the answers here under FAQ. | ||
+ | |||
+ | |||
+ | ===== Paper/ | ||
+ | |||
+ | Audience? | ||
+ | |||
+ | You are writing a scientific article for an audience of your peers, | ||
+ | How to go beyond the basics? | ||
- | === Expansion? What does that mean? === | ||
Here are some ideas that might stimulate your creativity | Here are some ideas that might stimulate your creativity | ||
- | * explore another option within | + | |
- | | + | pose a question that could be explored using this new tool |
- | | + | study a family of materials |
- | | + | go beyond the standard |
- | | + | choose a more challenging material (not always |
+ | |||
+ | What materials have people chosen before? | ||
+ | |||
+ | Here is non-comprehensive list of materials that people have chosen in the past. | ||
+ | xx | ||
+ | yy | ||
- | === Collaboration or no? === | ||
- | Teach each other to use Wien. Share tips on how to use the software, especially on how to get to the DoS and the E(k) plots.I do not want access to Wien to be a barrier. This just like being in a lab where you show someone how to use a tool. This kind of collaboration is healthy. But don't do all thework for the other person. | ||
Talk to others to help point you to information, | Talk to others to help point you to information, | ||
- | Please do not perform the other person' | + | Please do not perform the other person' |
- | Don't work together to construct your posters - the temptation to produce the same format is very strong. | + | Don't work together to construct your posters - the temptation to produce the same format is very strong. This is your poster. But critique someone' |
- | === Length, etc. === | + | Length of paper? |
- | Depends somewhat on the choice | + | |
- | === Posters === | + | Depends somewhat on the choice of topic and how many figures you include. Typical papers in the past have been about 8 pages including figures and references. |
- | You should not go to great expense to generate | + | Color printing? |
- | You should use color - it makes a huge difference in crystal | + | You should use color - it makes a huge difference in crystal |
+ | Why a poster as well as a paper? | ||
- | Why a poster as well as a paper? | + | It's so that you can share your work with the other students and learn something from them, too. Science is about communicating ideas and results, so you need to practice that. So come up with something interesting to tell your peers. |
- | + | Pitfalls? | |
- | === Cautions === | + | |
- | Don't write a technical manual (“go to this menu, and click this button”). | + | |
- | Beware of the "true statements" | + | Don't write a technical manual (for example, “go to this menu, and click this button”). |
- | ===== Questions from class re the project ===== | + | Beware of the “true statements” trap. Just because you say true things does not mean a paper is well constructed or a valuable learning tool. You may have gleaned a piece of information from a well-respected paper in a reputable journal, but quoting that authority without integrating the information into the flow and design of your paper is not helpful. |
- | Q. How do I know my band structure | + | |
- | A. Look in the literature - someone else is bound to have calculated it. Results will vary a bit with different methods used. Remember to reference others' | + | Don’t think of the PH575 instructor as your audience. The instructor may give the paper to a colleague |
+ | How do I know my band structure is right? | ||
- | Q. My material has 80 atoms per unit cell - that OK? | + | Look in the literature - someone else is bound to have calculated it. Results will vary a bit with different methods used. Remember to reference others' |
+ | My material has 80 atoms per conventional | ||
- | A. | + | 80 atoms is too big, however, check whether the primitive unit cell has fewer atoms. By trying |
+ | Can I study doping, (eg B-doped Si) or solid solutions like ZnS_(1-y)Se_y? | ||
- | Q. Can I study doping, (eg B-doped | + | No, it's best to stay away from these because you will need a much larger unit cell. This is because if you replace say 1% of Si with P, you will need 100 atoms in your system |
+ | Can I study graphene? | ||
- | A. No, it's best to stay away from these because you will need a much larger unit cell. This is because | + | During class time we will study several properties of graphene using analytical theory. Your poster |
+ | Can I study conductivity as a function of temperature? | ||
- | Q. Can I study graphene? | + | No. All calculations are inherently T = 0 calculations. There are no excitations of the system included. |
- | A. No. The 2-d nature of graphene requires special symmetry that is too complex for a beginning project. | ||
- | Q. Can I study conductivity as a function of temperature? | ||
- | A. No. All calculations are inherently T=0 calculations. | + | One of the goals of the course is to become familiar with modern computational software that solves difficult problems in solid state Physics. You will use the software package OpenMX to calculate the band structure of a semiconductor, |
- | Q. Can I study magnetic properties? | + | Write a **paper** that describes your findings. It should should explain (i) what you have learned about band structure calculations during this process, and (ii) explain what is topical and interesting about your material in somewhat greater detail than you poster. Include references about both sub-parts. This paper should distill the knowledge you have gained about electronic structure, and be well-constructed to be very helpful to incoming PH575 students. It should show evidence of your scientific curiosity, and your ability to explain the essential concepts. |
- | A. | + | Summarize your results as a **poster** for the group to be shown in the hour reserved for MT2. |
- | ====== Class projects ====== | + | If you have questions, please ask! I will almost always email the whole class with my answer, or post the answers here under FAQ. |
- | ===== Altschul, Emmeline | + | ====== FAQ ====== |
- | audit - no project | + | === Audience === |
+ | You are writing a scientific article for an audience of your peers, e.g. incoming PH575 students. | ||
- | ===== Ansell, Troy ===== | + | === How to go beyond the basics |
- | PZT? | + | Here are some ideas that might stimulate your creativity |
- | ===== Dearmon, Howard ===== | + | * explore another option within Wien of Flair |
- | Carbon | + | * pose a question that could be explored using this new tool |
+ | * study a family of materials | ||
+ | * go beyond the standard " | ||
+ | * choose a more challenging material (not always recommended because this is often an all-or-nothing proposition). | ||
- | ===== Gatimu, Alvin ===== | + | === Collaboration or no? === |
- | audit - no project | + | Teach each other about how use the Wien and Flair basics. |
- | ===== Gifford, Jessica ===== | + | Talk to others to help point you to information, but don't let the other person do all the legwork for you, and likewise, don't do the legwork for others. |
- | SiC including optical propoerties | + | |
- | ===== Girgel, Ionut ===== | + | Please do not perform the other person' |
- | GaN, AlN, InN, optoelectronics | + | |
- | ===== Grollman, Rebecca ===== | + | Don't work together to construct your posters - the temptation to produce the same format is very strong. |
- | GaAs and related solar absorbers | + | |
- | ===== Gross, Jonah ===== | + | === Length of paper === |
- | Fe, Co, and Ni magnetic materials | + | Depends somewhat on the choice of topic and how many figures you include. |
- | ===== Gruss, Daniel ===== | + | === Posters |
- | NbN and related superconductors | + | You should not go to great expense to generate the posters; 8.5” by 11” sheets pasted to thin poster board will be fine. < |
- | ===== Krebs, Eric ===== | + | You should use color - it makes a huge difference in crystal structures, band structures, DoS plots //etc//. |
- | Ag, and other metals? | + | |
- | ===== Lampert, Nicholas ===== | + | Why a poster as well as a paper? It's so that you can share your work with the other students and learn something from them, too. Science is about communicating ideas and results, so you need to practice that. So come up with something interesting to tell your peers. |
- | InSb, InAs - fast transistors | + | |
+ | === Pitfalls | ||
+ | Don't write a technical manual (“go to this menu, and click this button”). | ||
- | ===== Landau, Nicholas ===== | + | Beware of the "true statements" |
- | Al2O3, SiO2 | + | |
- | ===== Laurita-Plankis, | + | ===== Questions from class re the project |
- | AgSbO3 and related transparent conducting oxides and photocatalytic materials | + | Do students from previous years have useful advice for me? |
- | ===== Maizy, Louis ===== | + | Yes! Here is the advice from previous years. |
- | zinc telluride | + | Q. What is a CIF file |
- | ===== Oostman, Matthew ===== | + | A. The Crystallographic Information File (CIF) is the standard for crystallographic data exchange prescribed by the International Union of Crystallography. It was described in a paper in Acta Cryst. (1991). A47, 655–685 by S. R. Hall, F. H. Allen and I. D. Brown. |
- | TiO2 - rutile & anatase | + | |
- | ===== Paul, Michael ===== | + | Here is some of the text from a CIF file describing anatase TiO2: |
- | ===== Saltzgaber, Grant ===== | + | _atom_site_label |
- | HgTe - topological insulator | + | _atom_site_type_symbol |
+ | _atom_site_fract_x | ||
+ | _atom_site_fract_y | ||
+ | _atom_site_fract_z | ||
+ | _atom_site_occupancy | ||
+ | _atom_site_U_iso_or_equiv | ||
+ | Ti1 Ti+4 0 0 0 1 0.0 | ||
+ | O1 O-2 0.2821 0.2821 0 1 0.0" | ||
- | ===== Schulte, Jeffery ===== | + | Translating the above code into english: “There is a Ti atom at (x, |
- | SiO2 | + | |
- | ===== Smith, Sean ===== | + | It is helpful to drag a CIF file into the OpenMX Viewer (a browser based application) to see the crystal structure. You may wish to export the crystal structure as an .xyz file so that you have the actual atomic coordinates. |
- | ZnO, SnO2, Zn2SnO4 transparent conductors | + | Can I try grading someone' |
- | ===== Waite, Rachel ===== | + | Q. How do I know my band structure is right? |
- | BiCuOSe and related p-type semiconductors | + | |
- | ===== Waters, Ben ===== | + | A. Look in the literature - someone else is bound to have calculated it. Results will vary a bit with different methods used. Remember to reference others' |
- | ? | + | |
+ | Q. My material has 80 atoms per unit cell - that OK? | ||
+ | |||
+ | A. 80 atoms is too big for our system. | ||
+ | |||
+ | Q. Can I study doping, (eg B-doped Si) or solid solutions like ZnS_(1-y)Se_y? | ||
+ | |||
+ | A. No, it's best to stay away from these because you will need a much larger unit cell. This is because if you replace say 1% of Si with P, you will need 100 unit cells (99 with Si and 1 with P) to define the basic unit. Refer to the question above. | ||
+ | |||
+ | Q. Can I study graphene? | ||
+ | |||
+ | A. We've looked at this material in class, so if you really want to do this, look for a new, related 2D material or try some advanced options. | ||
+ | |||
+ | Q. Can I study conductivity as a function of temperature? | ||
+ | |||
+ | A. No. All calculations are inherently T=0 calculations. | ||
+ | |||
+ | Q. Can I study magnetic properties? | ||
+ | |||
+ | A. There is an option to include spin polarization, | ||
- | ===== Zhu, Liangdong ===== | ||
- | GaAs, ZnTe? |