Messages

91

General Questions and Answers / Hubbard U

« on: August 21, 2017, 14:50 »

Please tell me the HUBBARD  potential  used for monolayer  MoS2 and bulk MoS2 for band structure calculation ?

92

General Questions and Answers / About Pseudopotentials

« on: August 20, 2017, 14:45 »

Can we use the PAW pseudo potential  with LDA exchange-correlation potentials in VNL ATK ?

93

General Questions and Answers / About VASP file

« on: August 20, 2017, 09:54 »

Please tell me , if we want to use VASP Plugin , we require licence for VASP or we can go directly  with vnl atk licence ?

94

General Questions and Answers / Band structure calculation

« on: August 19, 2017, 10:17 »

What is the method of calculating the band structure of  MoS2 monolayer ?   
 I am not getting the correct band gap by using (DFT-GGA/LDA) ?
 Please suugest other method (in detail)

95

General Questions and Answers / optimize bond length

« on: August 18, 2017, 20:04 »

What is the optimized bond length between Cr atom  and Mo atom in junction between CrO2 and MoS2 ?

96

General Questions and Answers / optical properties

« on: August 18, 2017, 18:32 »

What type of optical properties we can obtain in vnl atk?

97

General Questions and Answers / Temperature effect on magnetic tunnel junction

« on: August 18, 2017, 17:47 »

Can we study temperature variation on Magnetic Tunnel Junction ?

98

General Questions and Answers / Re: Structural phase of MoS2

« on: August 14, 2017, 16:17 »

is it in 2-H structural phase ?

99

General Questions and Answers / Re: Structural phase of MoS2

« on: August 14, 2017, 11:54 »

How to get the 2-H phase structure of MoS2 ?

100

General Questions and Answers / Structural phase of MoS2

« on: August 13, 2017, 10:18 »

How to get the different structural phase of MoS2  in vnl atk ?
Please provide the cif file

101

General Questions and Answers / methods of applying pressure

« on: August 8, 2017, 22:09 »

Is there is any method in vnl atk to apply force or pressure on any materials ?

102

General Questions and Answers / length of electrode

« on: August 8, 2017, 21:54 »

How we can set the value of length of electrode if some new material is used as a electrode?

103

General Questions and Answers / Re: cif file of Co2FeAl

« on: August 8, 2017, 17:48 »

Can you mention the steps for the Heusler (L2_1) prototype in the Crystal Builder in VNL.   I didn't got.

104

General Questions and Answers / Re: cif file of Co2FeAl

« on: August 8, 2017, 08:02 »

this material is not available in internal database of vnl atk

105

General Questions and Answers / density of states

« on: August 5, 2017, 11:57 »

how to find the density of states of a molecule using vnl atk?