Topics

31

General Questions and Answers / Absorption coefficient (xx, yy, zz)

« on: October 26, 2017, 20:17 »

Hello sir,
I want to know why in almost all paper only zz part is shown ? why not xx and yy ?
What is the meaning of xx, yy and zz in optical properties.

32

General Questions and Answers / Spin orbit coupling parameter

« on: October 19, 2017, 14:46 »

Hello sir,
How we can find the spin orbit coupling parameter  of any material ?

33

General Questions and Answers / Value of current from iv self consisent file

« on: October 15, 2017, 13:48 »

Hello sir,
 how can i get the value of current from iv self consistent file ?
i am using vnl atk 2014 version

34

General Questions and Answers / Gilbert damping of Co2FeAl

« on: October 15, 2017, 09:13 »

Hello sir,
 I want to calculate gilbert damping costant of Co2FeAl  using the density of states of interface of Co2FeAl and MoS2  .
How i proceed ?   

reference paper link  http://aip.scitation.org/doi/pdf/10.1063/1.3067607

35

General Questions and Answers / Determining the type of semiconductor

« on: October 5, 2017, 18:00 »

Hello sir,
How can we determine whether the semiconductor  (let's say black phosphorus) is 'p' or 'n' type?
(In the tutorial for black phosphorus it is mentioned that it is p-type)

36

General Questions and Answers / Heterostructure and interlayer distance

« on: October 3, 2017, 20:57 »

Hello sir,
I want to make the heterostructure of MoS2 and MoSe2 and also i want to calculate the optimum interlayer distance .
I have also  followed the tutorial for bilayer graphene  but i am not getting the desired information (correct interlayer distance )

37

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,

38

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)

39

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

40

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 ?

41

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.

42

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 ?

43

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?

44

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 ?

45

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