Effects of van der Waals interaction for first-principles calculations on iron-based superconductors

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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First-principles calculations of the electronic and optical properties of $$\text {WSe}_2/\text {Cd}_{0.9}\text {Zn}_{0.1}\text {Te}$$ van der Waals heterostructure

Journal of Computational Electronics ◽

10.1007/s10825-021-01659-x ◽

2021 ◽

Author(s):

Anurag Chauhan ◽

Ankit Maahich ◽

Jatin Pal

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Van Der Waals Heterostructure

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First-principles study of Ca–Fe–Pt–As-type iron-based superconductors

Physica C Superconductivity ◽

10.1016/j.physc.2012.02.023 ◽

2013 ◽

Vol 484 ◽

pp. 39-42 ◽

Cited By ~ 9

Author(s):

Hiroki Nakamura ◽

Masahiko Machida

Keyword(s):

First Principles ◽

Iron Based Superconductors ◽

First Principles Study ◽

Iron Based

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Elastic parameters of paramagnetic iron-based alloys from first-principles calculations

Physical Review B ◽

10.1103/physrevb.85.054107 ◽

2012 ◽

Vol 85 (5) ◽

Cited By ~ 12

Author(s):

Hualei Zhang ◽

Marko P. J. Punkkinen ◽

Börje Johansson ◽

Levente Vitos

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Elastic Parameters ◽

Iron Based

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Antiphase magnetic boundaries in iron-based superconductors: A first-principles density-functional theory study

Physical Review B ◽

10.1103/physrevb.80.144522 ◽

2009 ◽

Vol 80 (14) ◽

Cited By ~ 8

Author(s):

Z. P. Yin ◽

W. E. Pickett

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Iron Based Superconductors ◽

Iron Based

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Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

Journal of Materials Chemistry C ◽

10.1039/c7tc05963a ◽

2018 ◽

Vol 6 (11) ◽

pp. 2830-2839 ◽

Cited By ~ 29

Author(s):

Gul Rehman ◽

S. A. Khan ◽

B. Amin ◽

Iftikhar Ahmad ◽

Li-Yong Gan ◽

...

Keyword(s):

Optical Properties ◽

Material Properties ◽

First Principles ◽

Electronic Structures ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

First Principles Calculations ◽

Van Der Waals Heterostructures ◽

Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

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