Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)

State-of-the-art density functional theory is used to demonstrate that LaZnOP and LaZnOAs have great potential as earth-abundant p-type thermoelectric materials for high-temperature applications.

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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

2021 ◽

Author(s):

H. R. Mahida ◽

Deobrat Singh ◽

Yogesh Sonvane ◽

Sanjeev K. Gupta ◽

P. B. Thakor ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

First Principles ◽

Density Functional ◽

Thermoelectric Performance ◽

First Principles Calculations ◽

Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

RSC Advances ◽

10.1039/c6ra26253h ◽

2017 ◽

Vol 7 (5) ◽

pp. 2992-3002 ◽

Cited By ~ 20

Author(s):

Ram Swaroop ◽

P. K. Ahluwalia ◽

K. Tankeshwar ◽

Ashok Kumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

State Of The Art ◽

The State ◽

Optoelectronic Properties ◽

Functional Theory ◽

Theory Framework ◽

Blue Phosphorene

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework.

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Density Functional Theory for the New High-Temperature Superconducting Phase Transition

Springer Proceedings in Physics - The Physics and Chemistry of Organic Superconductors ◽

10.1007/978-3-642-75424-1_100 ◽

1990 ◽

pp. 461-464 ◽

Cited By ~ 3

Author(s):

A. Tachibana

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

High Temperature ◽

Density Functional ◽

Superconducting Phase ◽

Functional Theory ◽

High Temperature Superconducting ◽

Superconducting Phase Transition

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Structural and magnetic properties of Cd-Ni spinel ferrites: density functional theory calculations and high-temperature series expansions

Phase Transitions ◽

10.1080/01411594.2020.1813289 ◽

2020 ◽

Vol 93 (10-11) ◽

pp. 946-961

Author(s):

A. Azouaoui ◽

N. Benzakour ◽

A. Hourmatallah ◽

K. Bouslykhane

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

High Temperature ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spinel Ferrites ◽

Temperature Series ◽

Series Expansions ◽

Functional Theory ◽

Structural And Magnetic Properties

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Optical properties of magnesium nanorods using time dependent density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp06100a ◽

2018 ◽

Vol 20 (45) ◽

pp. 28903-28909 ◽

Cited By ~ 1

Author(s):

Junais Habeeb Mokkath

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Low Cost ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Plasmonic Nanostructures ◽

Functional Theory ◽

Earth Abundant ◽

Potential Alternative ◽

Dependent Density

Plasmonic nanostructures made of Earth-abundant and low-cost metals such as aluminum and magnesium have recently emerged as a potential alternative candidate to conventional plasmonic metals such as gold and silver.

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High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations

Journal of Electronic Materials ◽

10.1007/s11664-017-5785-1 ◽

2017 ◽

Vol 47 (1) ◽

pp. 436-442 ◽

Cited By ~ 9

Author(s):

Shakeel Ahmad Khandy ◽

Ishtihadah Islam ◽

Zahid Saleem Ganai ◽

Dinesh C. Gupta ◽

Khursheed Ahmad Parrey

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Thermal Properties ◽

High Temperature ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

High Pressure Study

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High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.01.037 ◽

2018 ◽

Vol 116 ◽

pp. 209-215 ◽

Cited By ~ 5

Author(s):

Xiao-Wei Sun ◽

Zi-Jiang Liu ◽

Wei-Long Quan ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

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Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b04281 ◽

2018 ◽

Vol 122 (27) ◽

pp. 15180-15189 ◽

Cited By ~ 11

Author(s):

Jarno Linnera ◽

Giuseppe Sansone ◽

Lorenzo Maschio ◽

Antti J. Karttunen

Keyword(s):

Density Functional Theory ◽

Thermoelectric Properties ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

P Type ◽

Hybrid Density Functional

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Higher superconducting transition temperature by breaking the universal pressure relation

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.1819512116 ◽

2019 ◽

Vol 116 (6) ◽

pp. 2004-2008 ◽

Cited By ~ 9

Author(s):

Liangzi Deng ◽

Yongping Zheng ◽

Zheng Wu ◽

Shuyuan Huyan ◽

Hung-Cheng Wu ◽

...

Keyword(s):

Density Functional Theory ◽

High Temperature ◽

Transition Temperature ◽

Density Functional ◽

High Temperature Superconductors ◽

Density Functional Theory Calculations ◽

Universal Relation ◽

Superconducting Transition ◽

Functional Theory ◽

A Charge

By investigating the bulk superconducting state via dc magnetization measurements, we have discovered a common resurgence of the superconducting transition temperatures (Tcs) of the monolayer Bi2Sr2CuO6+δ(Bi2201) and bilayer Bi2Sr2CaCu2O8+δ(Bi2212) to beyond the maximum Tcs (Tc-maxs) predicted by the universal relation between Tcand doping (p) or pressure (P) at higher pressures. The Tcof underdoped Bi2201 initially increases from 9.6 K at ambient to a peak at 23 K at 26 GPa and then drops as expected from the universal Tc-P relation. However, at pressures above 40 GPa, Tcrises rapidly without any sign of saturation up to 30 K at 51 GPa. Similarly, the Tcfor the slightly overdoped Bi2212 increases after passing a broad valley between 20 and 36 GPa and reaches 90 K without any sign of saturation at 56 GPa. We have, therefore, attributed this Tcresurgence to a possible pressure-induced electronic transition in the cuprate compounds due to a charge transfer between the Cu 3dx2−y2and the O 2pbands projected from a hybrid bonding state, leading to an increase of the density of states at the Fermi level, in agreement with our density functional theory calculations. Similar Tc-P behavior has also been reported in the trilayer Br2Sr2Ca2Cu3O10+δ(Bi2223). These observations suggest that higher Tcs than those previously reported for the layered cuprate high-temperature superconductors can be achieved by breaking away from the universal Tc-P relation through the application of higher pressures.

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