How can the 3p orbitals hybridize with 5d orbitals although their energies are different?

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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?

31 December 2018 1,100 3 View

How to calculate the impurity carrier concentration in a host material by DFT calculations?

How can we calculate the impurity (dopant) carrier (electrons and holes) concentration in the host material at 0K by DFT calculations and at room temperature by using semi-classical theory or some...

01 February 2017 6,603 2 View

How to perform equilibrium molecular dynamic simulation (MD)?

Could anyone tell me that how to do equilibrium molecular dynamic simulation to calculate lattice thermal conductivity by using which code?

31 December 2016 575 0 View

Electronic devices and their band gaps?

Could anyone specify bandgaps with respect to applications or vice versa, please? For example, a semiconductor within some specified lower and upper limit may give highest performance as a solar...

10 November 2016 2,664 3 View

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Efficient DFT code for large quantum dots?

09 October 2016 7,192 11 View

Insulator, topological insulator and band insulator in terms of electronic band structure?

Dear respected researchers, Could you please explain the key differences between insulator, topological insulator and band insulator based on their band structures? Thank you!

08 September 2016 4,624 3 View

Could we calculate transistor properties by transiesta? or by some other code than ATK? I would prefer freely available code.?

Could we calculate transistor properties by transiesta? or by some other code than ATK? I would prefer freely available code. Looking for your valuable comments. Thank you.

07 August 2016 3,026 0 View

Which NEGF code can be used for the study of field effect transistor?

I am interested in freely available code.

07 August 2016 5,022 0 View

How can we calculate Photoluminescence (PL) by first principles calculations?

In addition to above question, could we calculate the characteristics of photodetectors by DFT/NEGF?

07 August 2016 1,744 0 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...

06 July 2016 7,728 8 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 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

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

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

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

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 View

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View