Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
papers [2011/04/30 12:59] – tate | papers [2019/05/20 13:17] – janettate | ||
---|---|---|---|
Line 1: | Line 1: | ||
- | ====== | + | ====== |
- | 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 your findings. | + | ===== Poster assignment ===== |
+ | Summarize your results as a poster | ||
- | Summarize | + | OSU Student Media Services, located in the Valley Library, prints posters for free if it is a class assignment. A typical poster size is 3 feet wide, 3.5 - 4 feet tall. Text and diagrams should explain |
+ | |||
+ | Posters should be uncluttered, | ||
+ | * Here's [[http:// | ||
+ | | ||
+ | | ||
+ | |||
+ | ===== Paper assignment ===== | ||
+ | |||
+ | After the poster session, you will turn in a paper that describes your findings (due date on main calendar). | ||
+ | |||
+ | General things graders look for: | ||
+ | |||
+ | * the paper distills the knowledge you have gained about electronic structure, | ||
+ | * the paper would be helpful to an audience of incoming PH575 students. | ||
+ | * the paper shows evidence of your scientific curiosity, and your ability to explain essential concepts. | ||
+ | |||
+ | |||
+ | Specific things graders 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 | ||
+ | * The paper cites a number of appropriate references from academic literature. | ||
+ | |||
+ | Typical papers in the past have been about 8 pages including figures | ||
+ | |||
+ | If you have questions, please ask! I will almost always email the whole class with my answer, or post the answers here under FAQ. | ||
- | 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. | ||
====== FAQ ====== | ====== FAQ ====== | ||
=== Audience === | === Audience === | ||
- | You are writing a scientific article for an audience of your peers, | + | You are writing a scientific article for an audience of your peers, |
- | === Expansion? What does that mean? === | + | === How to go beyond the basics |
Here are some ideas that might stimulate your creativity | Here are some ideas that might stimulate your creativity | ||
- | * explore another option within | + | * explore another option within |
* pose a question that could be explored using this new tool | * pose a question that could be explored using this new tool | ||
* study a family of materials | * study a family of materials | ||
- | * go beyond the standard " | + | * go beyond the standard " |
- | * choose a particularly | + | * choose a more challenging material (not always |
=== Collaboration or no? === | === 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 | + | Teach each other about how use OpenMX basics. Share tips on how to use the software, especially on how to get to the DoS and the //E(k)// plots. This just like being in a lab where you show someone how to use a piece of equipment. This kind of collaboration is healthy, but don't do the work for the other person. |
Talk to others to help point you to information, | Talk to others to help point you to information, | ||
Line 29: | Line 56: | ||
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. |
- | === Length, etc. === | + | === Length |
Depends somewhat on the choice of topic and how many figures you include. | Depends somewhat on the choice of topic and how many figures you include. | ||
=== Posters === | === Posters === | ||
- | You should not go to great expense to generate the posters; 8.5” by 11” sheets pasted to thin poster board will be fine. The total size is limited to about half the size of a whiteboard in WGR 304. | + | You should not go to great expense to generate the posters; 8.5” by 11” sheets pasted to thin poster board will be fine. <del>The total size is limited to about half the size of a whiteboard in WGR 304.</ |
- | 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? 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. | 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. | ||
- | === Cautions | + | === Pitfalls |
Don't write a technical manual (“go to this menu, and click this button”). | Don't write a technical manual (“go to this menu, and click this button”). | ||
- | Beware of the "true statements" | + | Beware of the "true statements" |
===== Questions from class re the project ===== | ===== Questions from class re the project ===== | ||
+ | Do students from previous years have useful advice for me? | ||
+ | |||
+ | Yes! Here is the advice from previous years. | ||
+ | |||
+ | Q. What is a CIF file? | ||
+ | |||
+ | 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. | ||
+ | |||
+ | Here is some of the text from a CIF file describing anatase TiO2: | ||
+ | |||
+ | '' | ||
+ | |||
+ | '' | ||
+ | |||
+ | '' | ||
+ | |||
+ | '' | ||
+ | |||
+ | '' | ||
+ | |||
+ | '' | ||
+ | |||
+ | '' | ||
+ | |||
+ | '' | ||
+ | |||
+ | '' | ||
+ | |||
+ | Translating the above code into english: “There is a Ti atom at (x,y,z) = (0,0,0) and an O atom at (0.2821a, 0.2821b, 0), where a and b are unit cell dimensions. | ||
+ | |||
+ | 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. | ||
+ | Can I try grading someone' | ||
+ | |||
Q. How do I know my band structure is right? | Q. How do I know my band structure is right? | ||
Line 53: | Line 113: | ||
Q. My material has 80 atoms per unit cell - that OK? | Q. My material has 80 atoms per unit cell - that OK? | ||
- | A. 80 atoms is too big for our system, but there may be some symmetry that allows a smaller cell to be used and Wien will find it. So try it and see. If it's too big, you'll use all the memory and tie up the system so no one can use it. Not good! | + | 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? | Q. Can I study doping, (eg B-doped Si) or solid solutions like ZnS_(1-y)Se_y? | ||
Line 61: | Line 121: | ||
Q. Can I study graphene? | Q. Can I study graphene? | ||
- | A. | + | A. |
Q. Can I study conductivity as a function of temperature? | Q. Can I study conductivity as a function of temperature? | ||
Line 69: | Line 129: | ||
Q. Can I study magnetic properties? | Q. Can I study magnetic properties? | ||
- | A. There is an option to include spin polarization. | + | A. There is an option to include spin polarization, which should allow you to determine whether a material is magnetic or not in its ground state. |