Work function of 0-D and 3-D using density functional theory?

how can we calculate the work function of 0-D (quantum dot or nanocrystal or molecules) and 3-D (bulk) materials using density functional theory?

14 January 2019 2,427 3 View

MoS2 n-type and phosphorene p-type semiconductors?

Dear semiconductor physicists, According to the literature, MoS2 is known as n-type semiconductor while phosphorene (black phosphorus) is known as p-type semiconductor. However, the band...

19 February 2017 9,638 3 View

Magnetic moment w.r.t s, px, py, pz orbitals?

How can we get partially distributed magnetic moment with respect to s, px, py, and pz orbitals like PDOS in vasp?

05 December 2016 438 8 View

How can we define or analyze the covalent bonding between two atoms on the basis of atomic radii and bond length between them?

Or in other way, what is the role of atomic radii and bond length distance between two atoms in the formation of covalent bonds?

27 July 2016 2,012 3 View

Optimization with vasp?

Dear experts, Please find attached structures of doped graphene during and after geometry optimization. I have optimized graphene supercell with substitutional doping in the hexagonal ring of the...

01 July 2016 7,860 8 View

How can we find out the force of interaction between two ions in the bulk?

How can we find out the force of interaction between different ions in the silicon supercell from DFT outputs? For example, if we dope silicon bulk with some other element say A, with different...

19 June 2016 9,173 2 View

Calculation of Fermi velocity of doped graphene?

How can we calculate the Fermi velocity of doped graphene? Usually the inter atomic distance is used in the calculations, however, the inter atomic distance in doped graphene varies between C-C...

06 June 2016 312 3 View

Inconsistency between DOS and Band structure?

I have seen that the DOS of graphene after substitutional doping is not consistent with its band structure. Although, I have used ISMEAR = -5 in the vasp code and used dense k-grid, still my DOS...

24 May 2016 2,296 15 View

Is it also called band folding if the Dirac cone in supercells shifts from K point to gamma point?

I have observed that when I calculate band structure of supercell (say graphene or silicene), the Dirac cone usually shifts from one symmetry point to another symmetry point. Is it also band folding?

05 May 2016 2,914 4 View

Prediction of Ferro-, Antiferro- and Ferrimagnetism from DOS?

30 April 2016 3,798 7 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View