The top student must be diligent.

Chapter 148 Subversive Results
"No, no, no, that's not enough. I have to try some more complicated materials."

After the surprise, Xiao Yi quickly calmed down.

"It's not enough to just use copper and silicon. These two materials are very simple. Even if you use other calculation models, the difference is not much. You also need to use some complex materials."

After all, the purpose of absolute electronic calculation is to more accurately predict the properties of complex multi-body materials.

If the absolute electronic calculation can still show sufficiently high accuracy and effective utilization of computing resources when dealing with highly complex and electronically correlated material systems, then his research over the past few days will not be wasted.

After a quick thought, he quickly picked out two more complex materials.

The first one, YBCO, which is yttrium barium copper oxide, has the chemical formula YBa2Cu3O7. It is a high-temperature superconductor that can achieve superconductivity at temperatures above 77K. In superconducting materials, if the superconducting critical temperature is higher than 77K, it can be called a high-temperature superconductor, because 77K is the boiling point of liquid nitrogen. As for the so-called room-temperature superconductor, it is a superconductor with a higher temperature than a high-temperature superconductor.

The second material, CH3NH3PbI3, iodine lead methylamine, is a type of organic-inorganic hybrid perovskite, which is used in solar cells because of its high photoelectric conversion efficiency.

Both materials are quite complex, and it is quite difficult to predict the properties of these two materials using traditional computational materials science methods.

However, whether the absolute electronicity calculation is a good idea depends on the calculation results of these two materials.

Without further ado, Xiao Yi started to take action.

After inputting data, setting appropriate k-point mesh density and energy cutoff parameters to ensure high accuracy of the calculation, the calculation begins.

For these two more complex materials, the calculation time will be longer.

However, Xiao Yi waited patiently.

But just after he started calculating, there was a knock on the door.

Xiao Yi opened the door, and then saw Luo Mingya coming with her fellow junior brothers and sisters.

They all had smiles on their faces, and it seemed like something good was going to happen.

"Xiao Shen, guess what happened!"

Xu Ming came up and said to Xiao Yi.
Seeing how happy they were, Xiao Yi asked, "Is the project completed?"

"Yes, but that's only part of the reason." Xu Ming chuckled, "Guess again."

"Okay, don't keep us in suspense." Luo Mingya pulled Xu Ming aside and said with a smile, "The project has indeed been completed. Then a few days ago, I talked to an editor I know well at NM. After listening to our project, he was very interested and mentioned it to another editor of the main journal Nature. So now - the editor of Nature has sent us an invitation to contribute."

“We were invited to submit our papers to them. As long as the quality was up to standard, they would accept it and publish it in advance.”

Xiao Yi raised his eyebrows.

An invitation from Nature?
This does show that their topic has good value and can attract the interest of this kind of journal.

Xiao Yi smiled and said, "Congratulations, it seems that we have done a really good job on this project."

"It's more than good!" Xu Ming danced with excitement. "This is an invitation from Nature! Brother Xiao, why aren't you excited at all?"

"Uh...well..." Xiao Yi didn't know what to say.

Luo Mingya rolled her eyes and said to Xu Ming, "Okay, stop getting excited here. Don't you know that when Xiao Yi proved the twin prime conjecture, Nature had already invited him?"

"what?"

Xu Ming was stunned for a moment, "Is that so?"

Xiao Yi waved his hands and said modestly, "No, no, they didn't invite me for that article. They just reported it on their highlights. It can't be called an invitation. Didn't Science also write about it?"

Several people fell silent.

Are you sure you are not in Versailles?
It has even been able to get "Nature" and "Science" to publish articles on their highlights page. It sounds like it's even more impressive than being invited by Nature editors to contribute, right?

After all, an invitation to submit an article is just an invitation and it has not been officially accepted yet. It is just because the editor is more interested in their research results. 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, that's it in a nutshell. We will send the paper to them in the next two days. You and I will be the co-first authors, and they will be the second authors." Luo Mingya said.

Xiao Yi asked curiously: "What about Teacher Sun? Is there any communication?"

"Her? It depends on whether she wants this third work." Luo Mingya sneered: "She wants the communication? I didn't even take it."

Xiao Yi: "...Okay."

"Also, I came to see you because I wanted to ask if you want to go to the celebration banquet with me tonight. It's at the 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!"

"Hmm... the model predicts that its bandgap 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 state density analysis shows the characteristics of its conduction band and valence band, which is also highly consistent with the experimental results."

“计算电导率为3.61S/cm，与实验值3.5S/cm也基本相符！”听到他的话，洛明雅顿时就是一愣：“碘铅甲胺？化学式是CH3NH3PbI3那个？”

"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……

Can this new computational model really calculate the properties of complex materials such as CH3NH3PbI3 so accurately?
How could this happen...

However, when she saw the results displayed on the computer screen, she was stunned.

Xiao Yi was not wrong, the calculation result was so accurate!
“How is this done??”

She asked Xiao Yi in disbelief.

However, Xiao Yi did not answer her, but said with surprise: "The results of yttrium barium copper oxide are also out!"

Luo Mingya was stunned. Is there a superconductor material like yttrium barium copper oxide?
If there are so-called crown jewels among materials, superconductors are definitely one of them.

In order to study superconductors, not only materials scientists but also physics scholars have joined in. For example, solid-state physics, which occupies almost half of physics, has the main purpose of studying superconductivity.

Can Xiao Yi's model even help the research of superconductors?

She looked over immediately.

The calculation results of yttrium barium copper oxide were also displayed on the computer.

Yttrium barium copper oxide is obviously more complex than iodine lead methylamine. However, the model successfully predicted that its superconducting energy gap at zero temperature is about 20 meV, which is within 19% of the experimentally measured 5 meV. The state density analysis also revealed the strong correlation effect of electrons in the CuO plane and accurately captured its electronic state changes at the critical temperature.

此外，模型还预测了电导率为1.2*10^4S/cm，与实验结果1.1*10^4S/cm基本一致，误差在10%以内。

Although the prediction accuracy is slightly lower than that of iodine methylamine, it is still within an acceptable range.

"Is this your...absolute electronicity calculation?" Luo Mingya couldn't help but ask.

Xiao Yi nodded, with a satisfied smile on his face: "Yes, this is it."

Luo Mingya was silent for a moment, 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 began to input data.

On the other hand, Xu Ming and his friends had some ominous premonitions.

Although they didn't know what happened, they just wanted to know if they could not have the celebration banquet today?
As the server started running again, the calculation of the two-dimensional material properties of WS2 began again.

The calculations for this material did not take long, at least not as long as those for yttrium barium copper oxide and iodine lead methylamine.

As the final result came out, Luo Mingya's eyes narrowed immediately: "There are some slight discrepancies between the band gap value and the details of the electron state density and the previous results. There are also changes in the electronic states of different crystal phases on the surface and interface..."

“So, there is more content worth digging deeper into!”

She turned around and said to her fellow juniors, "The celebration party is cancelled. Go back and continue your experiments! There are still some things we haven't discovered, and our results can still be improved."

Xu Ming and the others suddenly widened their eyes.

No, sisters, you have already received an invitation from Nature. Do you need further improvement?

But for Luo Mingya, the invitation from Nature was nothing. When she found that her topic could be further explored, even if it had been confirmed to be accepted by the journal and the copyright transfer agreement was about to be signed, she still wanted to find out more in-depth information.

Without paying attention to her fellow students, 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 made history."

"Of course, I also hope that you can publish the paper as soon as possible, so that I can cite your paper later."

"Ah... okay." Xiao Yi nodded, then watched Luo Mingya and his men rush back to the laboratory.

"I feel like...she's more courageous than me?"

Xiao Yi couldn't help but think so in his heart.

(End of this chapter)