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papers [2012/05/16 14:05] – tate | papers [2019/05/20 13:17] – janettate | ||
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- | ====== | + | ====== |
- | One of the goals of the course is to become familiar with modern computational software that allows one to solve difficult problems. You will use the software package | + | One of the goals of the course is to become familiar with modern computational software that solve difficult problems |
- | Write a **paper** that describes | + | ===== Poster assignment ===== |
+ | Summarize | ||
- | Summarize your results as a **poster** for the group to be shown in the hour reserved | + | OSU Student Media Services, located |
+ | |||
+ | Posters should be uncluttered, | ||
+ | * Here's [[http:// | ||
+ | * Michael Alley has useful things to say about [[https:// | ||
+ | * [[https:// | ||
+ | |||
+ | ===== 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 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 | ||
+ | * The paper includes real-world connections such as applications of the material, or the reason | ||
+ | * 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. | ||
- | If you have questions, please 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, |
=== How to go beyond the basics === | === 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 more challenging material (not recommended because this is often an all-or-nothing proposition). | + | * choose a more challenging material (not always |
=== Collaboration or no? === | === Collaboration or no? === | ||
- | Teach each other to use the Wien basics. | + | Teach each other about how use OpenMX |
Talk to others to help point you to information, | Talk to others to help point you to information, | ||
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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 === | + | === 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. But do pay attention to presentation and organization - don't just put up a slew of 8.5” by 11” sheets taped together. | + | 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 structures, band structures, DoS plots //etc//. | You should use color - it makes a huge difference in crystal structures, band structures, DoS plots //etc//. | ||
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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”). | ||
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===== 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? | ||
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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? | ||
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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? | ||
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A. There is an option to include spin polarization, | A. There is an option to include spin polarization, | ||
- | |||
- | ====== 2012 Papers ====== | ||
- | |||
- | ==== Amador, Jennie M. ==== | ||
- | ==== Aspitarte, Lee R.==== | ||
- | ==== Chen, Boxiao ==== | ||
- | ==== Dearmon, Howard D. ==== | ||
- | ==== Decker, Shawn R. ==== | ||
- | hexagonal BN | ||
- | |||
- | ==== Flynn, Joshua D. ==== | ||
- | ==== Gouliouk, Vasily ==== | ||
- | ==== Heo, Jae Seok ==== | ||
- | CuInSe2 (and related materials?) | ||
- | |||
- | ==== Jennings, Michelle L. ==== | ||
- | ==== Johnson, Brian H. ==== | ||
- | 2d LiF? | ||
- | |||
- | ==== Kumar, Nitish ==== | ||
- | ==== Lund, Ryan A.==== | ||
- | ==== Mansell, Michael A.==== | ||
- | ==== Marr, Timothy C. ==== | ||
- | ==== Mason, Ashley D. ==== | ||
- | ==== Nikkel, Jason W. ==== | ||
- | ==== Oleksak, Richard P. ==== | ||
- | ==== Sahu, Subin ==== | ||
- | ==== Tennant, Christopher P. ==== | ||
- | ==== Von Flotow, Andreas S. ==== | ||
- | ==== Vowell, Schuyler R.==== | ||
- | ==== Wardini, Jenna L. ==== | ||
- | ==== Wills, Lindsay A. ==== | ||
- | ==== Winter, Ian S. ==== | ||