1-20 of 4623
Electronic structure methods
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Stability, binding, and charge localization in amorphous tin monoxide: a-SnO and a-Sn–Ta–O with variable composition

Julia E. Medvedeva, Joshua Santy, Mathew Pollard
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 155703 (2025)
https://doi.org/10.1063/5.0246364
Published: April 2025
View articletitled, Stability, binding, and charge localization in amorphous tin monoxide: a-SnO and a-Sn–Ta–O with variable composition
Open the PDF for Stability, binding, and charge localization in amorphous tin monoxide: a-SnO and a-Sn–Ta–O with variable composition in another window
Journal Articles

Effect of hydrostatic pressure on the electronic and superconducting properties of bismuthate superconductor: An ab initio study

Soubhik Bhattacharyya, R. Thangavel, P. M. Sarun
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 155902 (2025)
https://doi.org/10.1063/5.0260314
Published: April 2025
View articletitled, Effect of hydrostatic pressure on the electronic and superconducting properties of bismuthate superconductor: An ab initio study
Open the PDF for Effect of hydrostatic pressure on the electronic and superconducting properties of bismuthate superconductor: An ab initio study in another window
Journal Articles

Xenon–metal pair formation in UO2 investigated using DFT + U

Linu Malakkal, Shuxiang Zhou, Himani Mishra, Mukesh Bachhav, Jia Hong Ke, Chao Jiang, Lingfeng He, Sudipta Biswas
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 155001 (2025)
https://doi.org/10.1063/5.0251289
Published: April 2025
View articletitled, Xenon–metal pair formation in UO2 investigated using DFT + U
Open the PDF for Xenon–metal pair formation in UO2 investigated using DFT + U in another window
Journal Articles

Applications of the Schwinger multichannel method in elastic collisions of slow-electrons with the benzoic acid molecule

Giseli M. Moreira, Luiz V. S. Dalagnol, Alessandra Souza Barbosa, Márcio H. F. Bettega
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 144701 (2025)
https://doi.org/10.1063/5.0263614
Published: April 2025
View articletitled, Applications of the Schwinger multichannel method in elastic collisions of slow-electrons with the benzoic acid molecule
Open the PDF for Applications of the Schwinger multichannel method in elastic collisions of slow-electrons with the benzoic acid molecule in another window
Journal Articles

Realizing reversible spin reorientation in van der Waals magnetic interfaces by strain

Hongxing Li, Shaoxi Duan, Wei-Bing Zhang
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 134306 (2025)
https://doi.org/10.1063/5.0259246
Published: April 2025
View articletitled, Realizing reversible spin reorientation in van der Waals magnetic interfaces by strain
Open the PDF for Realizing reversible spin reorientation in van der Waals magnetic interfaces by strain in another window
Journal Articles

Equivalence of physical pressure and chemical pressure in the phase transformation of BiRxSc(1−x)O3 (R = Y and La) compounds

Yixin Wang, Huijiadai Luo, Lu Cao, Guangtong Liu, Hua Ke, Yu Zhou
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 135105 (2025)
https://doi.org/10.1063/5.0243567
Published: April 2025
View articletitled, Equivalence of physical pressure and chemical pressure in the phase transformation of BiRxSc(1−x)O3 (R = Y and La) compounds
Open the PDF for Equivalence of physical pressure and chemical pressure in the phase transformation of BiRxSc(1−x)O3 (R = Y and La) compounds in another window
Journal Articles

Impurity stability based upon stress-corrected strain representation

Hang Chen, Shengyuan Wang, Junyi Zhu
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 135702 (2025)
https://doi.org/10.1063/5.0252446
Published: April 2025
View articletitled, Impurity stability based upon stress-corrected strain representation
Open the PDF for Impurity stability based upon stress-corrected strain representation in another window
Journal Articles

Effects of low-frequency evanescent acoustic waves in cavities with a small opening

Mei Wen, Hui Yuan, Haomeng Zhou, Xinlong Wang
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 134901 (2025)
https://doi.org/10.1063/5.0250599
Published: April 2025
View articletitled, Effects of low-frequency evanescent acoustic waves in cavities with a small opening
Open the PDF for Effects of low-frequency evanescent acoustic waves in cavities with a small opening in another window
Journal Articles

Bipolarity of large transverse thermoelectric effect in van der Waals ferromagnet semimetal lanthanum monochloride

Lilih Siti Solihat, Rifky Syariati
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 125103 (2025)
https://doi.org/10.1063/5.0237788
Published: March 2025
View articletitled, Bipolarity of large transverse thermoelectric effect in van der Waals ferromagnet semimetal lanthanum monochloride
Open the PDF for Bipolarity of large transverse thermoelectric effect in van der Waals ferromagnet semimetal lanthanum monochloride in another window
Journal Articles

Investigation of surface and interface phonon polariton in nitrogen-implanted GaN epi-layers

Sharmila, Akhilesh Pandey, Nanhey Singh, Preeti Garg, R. Raman, Pandian Senthil Kumar
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 125302 (2025)
https://doi.org/10.1063/5.0251583
Published: March 2025
View articletitled, Investigation of surface and interface phonon polariton in nitrogen-implanted GaN epi-layers
Open the PDF for Investigation of surface and interface phonon polariton in nitrogen-implanted GaN epi-layers in another window
Journal Articles

Phonon local non-equilibrium at Al/Si interface from machine learning molecular dynamics

Krutarth Khot, Boyuan Xiao, Zherui Han, Ziqi Guo, Zixin Xiong, Xiulin Ruan
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 115301 (2025)
https://doi.org/10.1063/5.0243641
Published: March 2025
View articletitled, Phonon local non-equilibrium at Al/Si interface from machine learning molecular dynamics
Open the PDF for Phonon local non-equilibrium at Al/Si interface from machine learning molecular dynamics in another window
Journal Articles

Characterization of chromium impurities in β‐Ga2O3

Mark E. Turiansky, Sai Mu, Lukas Razinkovas, Kamyar Parto, Sahil D. Patel, Sean Doan, Ganesh Pokharel, Steven J. Gomez Alvarado, Stephen D. Wilson, Galan Moody, Chris G. Van de Walle
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 104401 (2025)
https://doi.org/10.1063/5.0255859
Published: March 2025
View articletitled, Characterization of chromium impurities in β‐Ga2O3
Open the PDF for Characterization of chromium impurities in β‐Ga2O3 in another window
Journal Articles

Encapsulation of volatile fission products by the intermetallic electride Sr3CrN3:e–

Navaratnarajah Kuganathan, Robin W. Grimes, Alexander Chroneos
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 104302 (2025)
https://doi.org/10.1063/5.0259675
Published: March 2025
View articletitled, Encapsulation of volatile fission products by the intermetallic electride Sr3CrN3:e–
Open the PDF for Encapsulation of volatile fission products by the intermetallic electride Sr3CrN3:e– in another window
Journal Articles

Effect of micro-alloying solute addition on the stacking fault energy of Al–Cu alloys: A computational and experimental approach

Samarendra Roy, Pijush Sardar, Ahin Roy, Shibayan Roy
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 105103 (2025)
https://doi.org/10.1063/5.0250234
Published: March 2025
View articletitled, Effect of micro-alloying solute addition on the stacking fault energy of Al–Cu alloys: A computational and experimental approach
Open the PDF for Effect of micro-alloying solute addition on the stacking fault energy of Al–Cu alloys: A computational and experimental approach in another window
Journal Articles

Modulation of magnetic phase transition and magnetic anisotropy in CrSe2 monolayer under biaxial strain

BoCheng Lei, SiJia Guo, XianSheng Yu, YiNeng Huang, LiLi Zhang, Jian Zhou
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 093904 (2025)
https://doi.org/10.1063/5.0251080
Published: March 2025
View articletitled, Modulation of magnetic phase transition and magnetic anisotropy in CrSe2 monolayer under biaxial strain
Open the PDF for Modulation of magnetic phase transition and magnetic anisotropy in CrSe2 monolayer under biaxial strain in another window
Journal Articles

Exceptional ballisticity in monolayer BX (X = P, As, Sb) transistors

Sirsha Guha, Sitangshu Bhattacharya, Santanu Mahapatra
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 094302 (2025)
https://doi.org/10.1063/5.0243690
Published: March 2025
View articletitled, Exceptional ballisticity in monolayer BX (X = P, As, Sb) transistors
Open the PDF for Exceptional ballisticity in monolayer BX (X = P, As, Sb) transistors in another window
Journal Articles

Theoretical insights into the thermoelectric performance of 2D MXene Ti3C2

Rohit Kumar, Bhaskaran Muralidharan
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 094301 (2025)
https://doi.org/10.1063/5.0252727
Published: March 2025
View articletitled, Theoretical insights into the thermoelectric performance of 2D MXene Ti3C2
Open the PDF for Theoretical insights into the thermoelectric performance of 2D MXene Ti3C2 in another window
Journal Articles

The Zintl pnictides Yb10CdSb9 and Yb14CdSb11: New candidate thermoelectric materials

Michael O. Ogunbunmi, Kowsik Ghosh, Connor Donnelly, Sviatoslav Baranets, Svilen Bobev
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 075105 (2025)
https://doi.org/10.1063/5.0244442
Published: February 2025
View articletitled, The Zintl pnictides Yb10CdSb9 and Yb14CdSb11: New candidate thermoelectric materials
Open the PDF for The Zintl pnictides Yb10CdSb9 and Yb14CdSb11: New candidate thermoelectric materials in another window
Journal Articles

An effective strategy to search for 2D piezoelectric materials

Jiarui Wu, Ziyu Hu, Xiaohong Shao
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 064304 (2025)
https://doi.org/10.1063/5.0243739
Published: February 2025
View articletitled, An effective strategy to search for 2D piezoelectric materials
Open the PDF for An effective strategy to search for 2D piezoelectric materials in another window
Journal Articles

Parameter-free multiscale analysis of hydrogen solubility in Pd nanofilms under hydrogen gas using density functional theory

Akio Ishii, Nobutomo Nakamura
Journal: Journal of Applied Physics
J. Appl. Phys. 137, 064305 (2025)
https://doi.org/10.1063/5.0249635
Published: February 2025
View articletitled, Parameter-free multiscale analysis of hydrogen solubility in Pd nanofilms under hydrogen gas using density functional theory
Open the PDF for Parameter-free multiscale analysis of hydrogen solubility in Pd nanofilms under hydrogen gas using density functional theory in another window