I request for help; I want to install BoltzTrap for quantum Espresso in ubuntu but I am having problems. Is the attached what i should expect?

I am getting so many warnings. Is this what I should expect? sylvester@sylvester-HP-EliteBook-840-G2:~/Applications/boltztrap-1.2.5/src$ make clean rm -f *.o *.mod *.pc *.pcl...

31 December 2019 6,193 1 View

How can I calculated transport properties of layered materials across plane and in-plane?

I want to calculate the cross-plane and in-plane transport properties of layered materials using quantum espresso and boltztrap codes. I don't understand how to choose between in-plane and...

09 October 2019 8,597 1 View

What is the best software for modelling and simulation of materials?

I want to study thermoelectric properties(seebeck, peltier, and thermal conductivity) and electrical conductivity of 2D materials. Do we have free download versions?

31 December 2018 2,561 10 View

Anomalous expansion of water.

06 July 2017 9,214 3 View

Is a single carbon atom compressible or in-compressible?

We know that when compression forces are applied on a material its atoms are pushed closer together, but do the specific atoms get compressed like a balloon? if you apply compression forces on a...

03 April 2015 9,098 2 View

Does the schottky barrier occur in a graphene/metal contact?

03 April 2015 1,894 1 View

Can any one help me understand what are the physical quantities represended by H, a, and D in the attached formula for adhesive force?

I found this formula that i want to use but am not sure what the H, a, and D are.

31 December 2014 6,366 2 View

Suppose I have an AC current source and I want to combine them to give maximum sum, should I use series or parallel combination?

How is the sum of current calculated?

31 December 2014 545 4 View

How to choose ibrav in quantum espresso

I understand graphene has a hexagonal structure(ibrav=4), but in this example, https://www.afs.enea.it/buonocor/graphene-with-pwscf.html they choose ibrav=12 (while running "vc-relax", "scf",...

01 January 1970 2,455 3 View

What is the criterion for selecting suitable pseudopotentials for thermoelectric properties study?

Which one is suitable in a study involving graphene?

01 January 1970 2,804 1 View

What are the new 2D nanomaterials were used for Silver nanoparticles stabilization?

In the stabilization of AgNPs are vital in current research interest. However, some of the 2D nano-materials like graphene oxide, MoS2, etc... previously used to stabilize it. But still they shown...

01 March 2021 2,207 3 View

Thermal reduction of graphene oxide.?

I am trying to reduce graphene oxide by thermally but I have no proper information regarding this. Can any one help me regarding the details about temperature and time for the reduction of...

23 February 2021 4,155 4 View

Is there an ideal incubation time of RGO-modified SPCE before subsequent use, i.e., electrochemical characterization or further modification?

I notice that upon washing and air-drying of my RGO/SPCE surface and characterizing again via DPV, the current response towards ferricyanide probe significantly decreases. My worry is that the...

22 February 2021 5,324 3 View

What is the best substrate for exfoliating few layers of hexagonal boron nitride (hBN) using traditional scotch tape method?

Unlike graphene, it is usually very difficult to exfoliate few layers (~10 nm thick) of hBN on SiO2 substrate due to lip-lip interaction at the edges. Au substrates have been proven very useful...

16 February 2021 2,635 2 View

How can I calculate teh crystallinity degree of graphene oxide?

I had treat my XRD diffraction pattern by Highscore to calculate the crystallinity degree Xc and I have the formula but I dont no the 2Theta of Ac and Aa to calculate Xc. Is it like polymers...

10 February 2021 6,305 5 View

About XRD details of pristine and doped RGO?

Hi Can anyone please help me know the XRD details of reduced graphene oxide, Nitrogen doped reduced graphene oxide, Sulphur doped reduced graphene oxide, Nitrogen and Sulphur co-doped reduced...

08 February 2021 3,033 3 View

What is the difference between Graphene Oxide and Expanded Graphite?

What are the main differences between Graphene Oxide and Expanded graphite, in terms of surface functionalities, conductivity, d-spacing and other features? Is the term expanded graphite...

06 February 2021 9,810 4 View

How to apply graphene oxide on an gold electrode?

Dear Fellows, now it is the time to push graphene applications further in terms of easy and low cost production surroundings. Thus I recently dived in the materia and I am facing tons of papers,...

02 February 2021 6,284 2 View

How to perform hydrogen underpotential in hydrophobic material?

I have a working electrode composed of deposited graphene material (confirmed from Raman).The graphene is porous and has deposited Pd nanoparticles. I am trying to perform hydrogen underpotential...

01 February 2021 3,199 1 View

What is the dispersion relation in polycrystalline graphene?

Hi, We all know the dispersion relation for an ideal graphene in hexagonal lattice. Since graphene is polycrystalline by nature, assuming a perfect graphene crystals with average size La, nm...

24 January 2021 4,747 2 View