Messages

61

General Questions and Answers / Absorption Coefficient

« on: October 3, 2017, 11:54 »

Hi,

In almost all paper only one tensor is represented in absorption coefficient output  so which of them  output we have to analyse ?

Thanks,

62

General Questions and Answers / Direct and indirect band gap

« on: October 2, 2017, 16:18 »

Hello sir,
 i am calculating the band gap of a material using atk 2017 version , but there is showing two types of band gap direct and indirect  which are unequal ? What is the meaning of showing two types of band gap ? ( photo is attached i)

63

General Questions and Answers / Error in optimizing geometry

« on: October 1, 2017, 18:54 »

Hello sir,
I am calculating the interlayer diatance  between two graphene layer by using ATK-2014 version but the file is giving error.
Error is attached in photo

64

General Questions and Answers / Re: Error in output (analysis.nc) file

« on: September 27, 2017, 20:30 »

Hello sir,
I had mail to quantumwise support but they said that you are using atk-2014 version so we cant help you.
Please provide me a proper solution .

65

General Questions and Answers / Underestimation of bandgap

« on: September 27, 2017, 19:37 »

Why DFT-GGA and DFT-LDA underestimate the bandgap  of  non-metals ?

66

General Questions and Answers / Re: Error in output (analysis.nc) file

« on: September 26, 2017, 17:03 »

Thanks sir

67

General Questions and Answers / Error in output (analysis.nc) file

« on: September 26, 2017, 16:19 »

Hello sir ,
I have calculated the DOS and band structure of interface of  Co2FeAl-MoS2 monolayer  . But when i am opening the output file (to see the dos) it show some error and the dos block become inactive . I have attached the photo of error with my query.

68

General Questions and Answers / Band gap of MoS2

« on: September 24, 2017, 14:14 »

Hello Sir,
I have calculated the bandgap of MoS2 monolayer using GGA-PBE and LDA-PW but i am not getting the actual value  (1.9 eV  experimentally).  I obtain 1.68 eV  using GGA-PBE and 1.82 eV using LDA-PW.  How i get actual value ?

69

General Questions and Answers / Re: CFA-MoS2 monolayer

« on: September 21, 2017, 20:32 »

Thanks

70

General Questions and Answers / Re: TiO2-CQD-TiO2 junction

« on: September 18, 2017, 22:30 »

Hello sir,
How to know whether a formed nano composite is feasible or not ?
In my case i had interfaced the TiO2 and CQD (carbon quantum dots), but  i dont know the separation between them , how to proceed in such a case ?

71

General Questions and Answers / Re: Magnetic moment

« on: September 16, 2017, 08:37 »

I have calculated the magnetic moment of Co2FeAl using GGA-PBE ,  i got the value 4.71 . But the actual value is 4.97 (experimentally and using VASP-PAW) .How can i get the experimental value ?

72

General Questions and Answers / Re: TiO2-CQD-TiO2 junction

« on: September 14, 2017, 07:35 »

How to calculate  one dimensional  conductance  of TiO2-CQD-TiO2 junction ?

73

General Questions and Answers / Magnetic moment

« on: September 13, 2017, 21:29 »

Hi sir, I am making the contact between Ni and MoS2 , can we calculate the magnetic moment at the interface of Ni and MoS2  which is induced by Ni  in vnl atk?

74

General Questions and Answers / Interfacing of metal and semiconductor

« on: September 12, 2017, 20:27 »

Hi sir , can we do interfacing of metal and semiconductor in VNL-ATK 2014 version to calculate the schottky barrier height ?

75

General Questions and Answers / TiO2-CQD-TiO2 junction

« on: September 9, 2017, 12:32 »

Dear Sir,
I was going through the journal regarding the " Opto-electronic conversion logic behavior at the TiO2- carbon quantum dot interface".
Here i don't know the distance between the TiO2-CQD junction (carbon quantum dot) for its further analysis. Also there is no bond formed between interface.
Kindly let me know how to proceed further.
DOI: 10.1039/c3nr33985h