Microscopic force driving the photoinduced ultrafast phase transition: Time-dependent density functional theory simulations of IrTe2

激发态 相变 物理 含时密度泛函理论 相(物质) 声子 密度泛函理论 原子物理学 凝聚态物理 量子力学
作者
Wenhao Liu,Jun‐Wei Luo,Shu‐Shen Li,Lin‐Wang Wang
出处
期刊:Physical review [American Physical Society]
卷期号:102 (18) 被引量:28
标识
DOI:10.1103/physrevb.102.184308
摘要

Photoinduced phase transitions can have complex and intriguing behaviors more than material ground-state dynamics. Understanding the underlying mechanism can help us to design new ways to manipulate the materials. A variety of mechanisms has been proposed to explain the photoinduced phase transitions of $\mathrm{Ir}{\mathrm{Te}}_{2}$, but a consensus has yet to be reached. Here, we study the photo-induced phase transitions of $\mathrm{Ir}{\mathrm{Te}}_{2}$ by performing the real-time time-dependent density functional theory (rt-TDDFT) simulations in combination with the occupation constrained DFT method. We reveal that the microscopic driving force for the photo-induced phase transitions arises from the tendency to lower the energy levels occupied by the excited carriers, through the increase or decrease of the associated atomic pair distances, depending on whether the newly occupied states are antibonding or bonding states, respectively. The geometric constraints between different bonds represented by the Poisson ratio can bring together different tendencies from different atomic pairs, thus forming a complex intriguing dynamic picture depending on the intensity of the excitation. We also find that phonons don't play a primary role, but can assist the phase transition. These findings imply that one can control the structural phase transitions by selectively exciting photocarriers into designated atomic states using appropriate photon sources.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
刚刚
小蓝人发布了新的文献求助10
1秒前
4秒前
慕青应助研友_8926mL采纳,获得10
4秒前
4秒前
风和日li完成签到,获得积分0
6秒前
小蘑菇应助着急的新瑶采纳,获得10
6秒前
小周发布了新的文献求助10
6秒前
7秒前
8秒前
bkagyin应助鲤鱼安青采纳,获得10
9秒前
木子发布了新的文献求助20
10秒前
Bazinga完成签到,获得积分10
10秒前
aaa发布了新的文献求助10
11秒前
11秒前
隐形曼青应助逝月采纳,获得10
11秒前
wxy完成签到,获得积分10
12秒前
SL完成签到,获得积分20
12秒前
12秒前
13秒前
littlestone完成签到,获得积分10
13秒前
13秒前
14秒前
14秒前
嘿嘿嘿完成签到,获得积分10
15秒前
慕青应助aaa采纳,获得10
15秒前
15秒前
15秒前
15秒前
15秒前
16秒前
16秒前
波尔完成签到 ,获得积分10
16秒前
16秒前
17秒前
南北完成签到,获得积分10
19秒前
wjx发布了新的文献求助10
19秒前
wjx发布了新的文献求助30
19秒前
wjx发布了新的文献求助10
19秒前
wjx发布了新的文献求助10
19秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
Picture Books with Same-sex Parented Families: Unintentional Censorship 700
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Nucleophilic substitution in azasydnone-modified dinitroanisoles 500
不知道标题是什么 500
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3975426
求助须知:如何正确求助?哪些是违规求助? 3519848
关于积分的说明 11199831
捐赠科研通 3256122
什么是DOI,文献DOI怎么找? 1798124
邀请新用户注册赠送积分活动 877386
科研通“疑难数据库(出版商)”最低求助积分说明 806305