46
General Questions and Answers / Re: HSE06 vs GGA
« on: November 1, 2017, 14:06 »
Can I use HSE06 to calculate the optical spectrum of materials?
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47
General Questions and Answers / Re: Born effective charges
« on: November 1, 2017, 03:17 »
The question is: How to set the length of lattice vector in z-direction when calculate the BEC for 2D materials?
48
General Questions and Answers / Re: Bader charge analysis
« on: November 1, 2017, 03:04 »
Firstly, I calculated the ED with this script. Then, I dealed with "Bader Charge Analysis" tool.
49
General Questions and Answers / Re: Bader charge analysis
« on: October 30, 2017, 04:35 »
:)Thank you!
50
General Questions and Answers / Re: Born effective charges
« on: October 30, 2017, 04:31 »
DOI: 10.1103/PhysRevB.87.165415
DOI: 10.1103/PhysRevB.93.085431
DOI: 10.1103/PhysRevB.93.085431
51
General Questions and Answers / Re: Bader charge analysis
« on: October 27, 2017, 05:03 »
How to increase the fineness of the grid? Is that k-point or Accuracy or else? I calculated with FHI-aims calculator. Thank you very much.
52
General Questions and Answers / Re: phonon bandstruture
« on: October 27, 2017, 04:30 »
How can I get the sound velocities from the phonon band?
53
General Questions and Answers / Re: Born effective charges
« on: October 27, 2017, 04:14 »
[1] Computational discovery of single-layer III-V materials
[2] GaN: From three- to two-dimensional single-layer crystal and its multilayer van der Waals solids
[2] GaN: From three- to two-dimensional single-layer crystal and its multilayer van der Waals solids
54
General Questions and Answers / Re: Bader charge analysis
« on: October 26, 2017, 10:00 »
How to know the result is resonable? I done it with FHI-aims. Besides, how to get the Bader charges transferred from the Al atom to N atom with below txt scprit.
55
General Questions and Answers / Re: Born effective charges
« on: October 25, 2017, 09:22 »
Thank you a lot. Then, I try to turn the lattice into orthogonal cell use surface(cleave) tool, however, the result is also different from the previous reports. Can you help me?
56
General Questions and Answers / Re: effective potential
« on: October 23, 2017, 10:28 »Thus, the method you posted may be not reasonable.Which method? And why not reasonable?
So, in your case, rather, you would repeat the structure many times in B or C (not both), then add vacuum in that direction, and then study the potential in this direction, using the averaged value across the perpendicular plane (and ideally also average in the projection direction to get rid of the atomic variation).
This one.
57
General Questions and Answers / Re: effective potential
« on: October 22, 2017, 15:10 »
By comparing the values reported in the tutorials for the (100), (110) and (111) crystalline faces of Ag, it appears clear that the work function depends on the crystalline face considered. Thus, the method you posted may be not reasonable. Can we use two layers MoS2 for this calculation? And turning the first layer MoS2 into gost atoms.
58
General Questions and Answers / Re: Born effective charges
« on: October 20, 2017, 09:57 »
When I changed the value of c in GaN.nc script, the value of BEC was also changed slightly. Besided, the result of my calculation is different from the previous reports of 3.08-3.23.
59
General Questions and Answers / Re: Born effective charges
« on: October 16, 2017, 10:46 »
How to get accurate value of born effective charges for 2D materials (e.g. graphene, single layer black phosphorus etc.). The result was changed with different vacuum spacing.