Messages

1

General Questions and Answers / Re: band structure of bulk Black phosphorus

« on: December 30, 2016, 10:18 »

Dear Daniele Stradi,

please look at the attached band structure of bulk BP, given in the paper [Nature Nanotechnology 9, 372–377 (2014)]. The first brillouin region is base-like center orthorhomic not simple orthorhomic. I tried alot of times, but i cannot reproduce the band structure with band gap equal to 0.3 eV around.

Remark: I can reproduce the band structure of monolayer BP (so called phosporene). But i am unable to get correct band gap for bulk BP.

2

General Questions and Answers / Re: band structure of bulk Black phosphorus

« on: December 30, 2016, 10:09 »

Dear Daniele Stradi,

I followed your instruction to recalculate the band structure of bulk BP, but the calculated result is incorrect. Because the band gap at Z point is not 0.3 plus eV. please find the attached figure. One more question, i learn from literature that the lattice type is base-center orthorhombic not simple-orthorhombic. 

3

General Questions and Answers / Re: band structure of bulk Black phosphorus

« on: December 30, 2016, 07:28 »

Dear Daniele Stradi,

How is your testing about the band structure of bulk black phosphorus?

4

General Questions and Answers / Re: band structure of bulk Black phosphorus

« on: December 29, 2016, 08:58 »

Thank very much for your help Daniele Stradi. I will be looking forward to your further instruction after your calculations.

5

General Questions and Answers / Re: band structure of bulk Black phosphorus

« on: December 29, 2016, 08:44 »

Thanks for your kind suggestion, actually, i already did the calculation for monolayer BP, which basically reproduces the band gap 0.88 eV around Gamma point. please see attached figures. But when i use the primitive cell to calculate bulk band structure, i did not produce 0.3 eV band gap.

6

General Questions and Answers / Re: band structure of bulk Black phosphorus

« on: December 29, 2016, 06:51 »

Dear Daniele Stradi,

Thanks for your reply. please see attached figures demonstrating how i calculated bulk band structure of Black phosphorus.

7

General Questions and Answers / band structure of bulk Black phosphorus

« on: December 28, 2016, 08:25 »

Dear Staff,

I want to calculate band structure of bulk Black phosphorus. Basically i followed the tutorial provided in your website. So far i basically can get the band structure for monolayer, which gives 0.98 ev around (very close to 1 eV given in the literature).
But when i calculated the band struture for bulk black phosphorus with the same unit cell (4 atoms) and ATK-DFT, GGA-PBE, FHI, 8*8*8 sampling points, i got band structure with lines crossing fermi level, which is unlikely for bulk BP. Then i  used the 8 atoms structures (given by tutorial) as primitive cell to calculate, but again i cannot obtain the band gap of 0.3 eV around. Could you help me on this regard? appreciate.