"No, no, no, it's not enough. I have to try complicated materials."
After the surprise, Xiao Yi quickly calmed down.
"Just copper and silicon are not enough. These two materials are very simple. Even if other calculation models are used, there is not much difference. Some complex materials are needed."
After all, the purpose of Absolute Electronic Computation is to more accurately predict the properties of complex multi-body materials.
If Absolute Electronic Computation can still show high enough accuracy and effective utilization of computing resources in processing highly complex and electronically correlated material systems, his many days of research will not be considered a waste.
Thinking briefly, he quickly picked out two more complex materials.
The first one, YBCO, also known as Yttrium Barium Copper Oxide, has the chemical formula YBa2Cu3O7. This is a high-temperature superconductor that can achieve superconductivity at temperatures above 77K. Among superconducting materials, the superconducting critical temperature is higher than 77K, so it can be called a high-temperature superconductor, because 77K is the boiling point of liquid nitrogen. As for the so-called normal temperature superconductor, it is a superconductor that is higher than the high-temperature superconductor.
The second material, CH3NH3PbI3, iodine lead methylamine, is a type of organic-inorganic hybrid perovskite that is used in solar cells because of its high photoelectric conversion efficiency.
Both materials are quite complex, and it is quite difficult for those traditional Computational Materials Science methods to predict the properties of these two materials.
However, whether Absolute Electronic Computation is a mule or a horse depends on the calculation results of these two materials.
No more nonsense, Xiao Yi starts to do it.
Input the data, set the appropriate k-point grid density and energy cutoff parameters to ensure high calculation accuracy, and then the calculation begins.
For these two more complex materials, the calculation time will become longer.
But Xiao Yi waited patiently.
But not long after he started calculating, there was a knock on the door.
Xiao Yi opened the door, and then saw Luo Mingya coming over with her junior brothers and sisters.
They all had smiles on their faces, and it looked like they were up to something good.
"Scholar Xiao, guess what happened!"
Xu Ming came up and said to Xiao Yi.
Seeing their happy expressions, Xiao Yi asked, "Is the project completed?"
"Yes, but it's only part of the reason." Xu Ming chuckled, "Guess again."
"Okay, let's not be too pretentious." Luo Mingya pulled Xu Ming aside and said with a smile, "The project has indeed been completed. Then two days ago, I chatted with a familiar editor at NM. After hearing our project, he was very interested and mentioned it to another editor of the main journal of "Nature". So now - the editor of "Nature" has sent us an invitation."
"We are invited to submit our paper to them. As long as the quality meets the standards, they can accept it and publish it in the journal in advance."
Xiao Yi raised his eyebrows.
Invitation to "Nature"?
This does show that their topic has good value and can arouse the interest of this journal.
Xiao Yi smiled and said, "Congratulations, it seems that we did a good job on this subject."
"It's more than good!" Xu Ming started dancing exaggeratedly: "This is an invitation to "Nature"! Brother Xiao, why aren't you excited at all?"
"Uh... well..." Xiao Yi didn't know what to say.
Luo Mingya rolled his eyes and said to Xu Ming, "Okay, don't get excited here. Don't you know that when Xiao Yi proved Twin Prime Conjecture, "Nature" had already sent him an invitation?"
"Huh?"
Xu Ming was stunned immediately, "Is that so?"
Xiao Yi waved his hand and said modestly, "No, no, they didn't invite me in that article. They just reported it specifically on their highlights. It can't be called an invitation. Didn't "Science" also write about it?"
Several people fell silent immediately.
Are you sure you are not in Versailles?
Both "nature" and "science" have been able to publish articles in the highlights section. It sounds like it is more powerful than the nature editor's invitation to publish, right?
After all, the invitation for papers is just an invitation for papers and has not been officially accepted. It is just because the editor is more interested in their research results. Probably, compared with other submitted papers, their advantage is that the acceptance rate is higher, and they do not have to wait in line for review.
"Okay, in short, that's it. We will send the paper to them in these two days. You and I will be the first authors, and they will be the second authors." Luo Mingya said.
Xiao Yi asked curiously, "What about Teacher Sun? Communication?"
"Her? Let's see if she wants to get this third game." Luo Mingya sneered, "She is the only one who wants to get the communication? I didn't even get it."
Xiao Yi: "... Okay."
"I also came to see you to ask if you would like to go to a celebration banquet together at Tianxiang Restaurant outside the school."
"Hmm... wait, let me take a look first." Xiao Yi turned around and glanced at the computer, and then his eyes lit up. "Hey, the results of iodine lead methylamine are out!"
"Well... the model predicts that its bandgap width is 1.55 eV, which is very close to the experimentally measured 1.60 eV, with an error of only 3%. At the same time, the density of states analysis shows the characteristics of its conduction band and valence band, which is also highly consistent with the experimental results."
"The calculated conductivity is 3.61S/cm, which is basically consistent with the experimental value of 3.5S/cm!"
Hearing his words, Luo Mingya was immediately stunned. "Iodine lead methylamine? The chemical formula is CH3NH3PbI3?"
"Yes."
Xiao Yi nodded.
Luo Mingya rushed forward immediately.
She knew that what Xiao Yi was working on recently was a new computing model.
But...
Is this new calculation model really able to calculate the properties of a complex material like CH3NH3PbI3 so accurately?
How could this happen...
However, when she saw the results displayed on the computer screen, she was stunned.
Xiao Yi is right, the calculation results are so accurate!
"How is this done??"
She asked Xiao Yi in disbelief.
However, Xiao Yi did not answer her, but said in surprise, "The results of Yttrium Barium Copper Oxide are also out!"
Luo Mingya was startled. There is also a superconducting material like Yttrium Barium Copper Oxide?
If there is a so-called crown jewel among materials, superconductors are definitely one of them.
In order to study superconductors, not only Materials Science, but also physics scholars have joined in. For example, solid state physics, a field that occupies almost half of physics, has the main purpose of studying superconductivity.
This model of Xiao Yi can even help the research of superconductors?
She looked over immediately.
The computer also displays the calculation results for Yttrium Barium Copper Oxide.
Yttrium Barium Copper Oxide is obviously more complex than lead iodine methylamine. However, the model successfully predicted that its superconducting energy gap at zero temperature is about 20 meV, which is within 5% of the experimentally measured 19 meV. Density of state analysis also revealed the strong correlation effect of electrons in CuO plane and accurately captured its electronic state changes at critical temperature.
In addition, the model also predicted the conductivity to be 1.2*10^4S/cm, which is basically consistent with the experimental result of 1.1*10^4S/cm, with an error within 10%.
Although the prediction accuracy is lower than that of iodine, it is completely within the acceptable range.
"This is your...Absolute Electronic Computation?" Luo Mingya couldn't help but said.
Xiao Yi nodded, with a satisfied smile on his face, "Yes, that's it."
Luo Mingya was silent for a moment, and then asked, "Can you help me predict WS2 now?"
WS2 is the material used in their project.
"Of course, no problem." Xiao Yi naturally would not refuse.
Luo Mingya Start entering data.
On the other side, Xu Ming and the others had some ominous premonitions.
Although they don't know what happened, they just want to know, will they not be able to have a celebration banquet today?
As the server started running again, the calculation of the two-digit material properties of WS2 began again.
The calculation for this material did not take long, at least not as long as Yttrium Barium Copper Oxide and iodine lead methamine.
As soon as the final results came out, Luo Mingya's eyes suddenly narrowed. "There are some slight discrepancies between the band gap value, the details of the electronic state density and the previous results, as well as the electronic state changes of different crystal phases on the surface and interface..."
"So, there is more content worth digging into!"
She turned around and said to her junior brothers and sisters, "The celebration banquet is cancelled. Go back and continue the experiment! There are still some things we have not discovered, and our results can continue to be improved."
Xu Ming Their eyes suddenly widened.
Not sisters, you have already been invited to publish by "Nature". Do you still need further improvement?
But for Luo Mingya, the invitation to publish from "Nature" was nothing. When she found that her topic could be further explored, probably even if it had been confirmed by the journal and the copyright transfer agreement was to be signed, she would have to find out something deeper.
Ignoring the younger brothers and sisters, she turned to look at Xiao Yi and said to him, "Also, thank you for your model. From my point of view, your model can be regarded as a subversive achievement for the entire Materials science community. Perhaps, you have created history."
"Of course, I also hope that you can send the paper out as soon as possible, so that I can cite your paper later."
"Ah... Okay." Xiao Yi nodded, and then watched Luo Mingya lead the people back to the laboratory without stopping.
"It feels like... she is more aggressive than me?"
Xiao Yi couldn't help but think so.